1,4-dithiane
fo-a99c7c22f0b5f98c
Identity
- Type
- Neutral molecule
- CAS
- 505-29-3
- EC
- 208-007-2
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
7- 1,4-dithiacyclohexane
- 1,4-Dithian
- 1,4-Dithiin, tetrahydro-
- diethylene disulfide
- p-dithiane
- para-dithiane
- tetrahydro-1,4-dithiin
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | LOZWAPSEEHRYPG-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2 |
| IUPAC name chemrof:IUPAC_name | 1,4-dithiane |
| Molecular formula chemrof:molecular_formula | C4H8S2 |
| Molecular mass chemrof:molecular_mass | 120.242 |
| Monoisotopic mass chemrof:monoisotopic_mass | 120.00674, 120.006742 |
| SMILES string chemrof:smiles_string | C1CSCCS1 |
Known URLs
18Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=505-29-3 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:540 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.007.280 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID3024077 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=24178 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183037 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/14-dithiane | enrich_references.pubchem_identifier_url |
| gmelin | gmelin:2182 | enrich_references.chebi_xrefs |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3274B1T5A0 | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0031474 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J6.222G | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C01871 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C01871 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=44901 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/10452 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=018245 | enrich_references.pubchem_identifier_url |
| reaxys | reaxys:102553 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q27105310 | enrich_references.pubchem_identifier_url |
Elementary flows
14| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 0d79ecb4-6556-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-8f7d-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 21363fdb-5767-45c2-889d-4a3dc7c83fdb | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-8f7c-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-8f7e-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-8f7b-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-8f79-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-8f80-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-8f7a-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 08a91e70-3ddc-11dd-9ecb-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-8f81-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| fe0acd60-3ddc-11dd-9f29-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 95580025fe6a9368b2545fa0b57ba674baad024c | Environmental → Water → Unconfined aquifer | stepwise algorithm addition | kg | 0 |
| 4d9a8790-3ddd-11dd-8f7f-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
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},
{
"@id": "reaxys:102553",
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"created_from": {
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],
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"@value": [
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},
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"parent_flow_object_id": null,
"parent_intervention_id": null,
"http://www.w3.org/2004/02/skos/core#definition": [
{
"@value": "A dithiane that is cyclohexane in which the -CH2- units at positions 1 and 2 have been replaced by sulfur atoms.",
"@language": "en",
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"@type": [
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]
}Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works