1,3-Propanedithiol
PubChem CID: 8013
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| Compound Synonyms | 1,3-Propanedithiol, 109-80-8, Propane-1,3-dithiol, 1,3-DIMERCAPTOPROPANE, Trimethylene dimercaptan, Dithiotrimethyleneglycol, Trimethylenedithiol, Trimethylenedithioglycol, 1,3-Propanedimercaptan, 1,3-propane dithiol, NDR-132, 1,3-propane-d6-dithiol, FEMA No. 3588, EINECS 203-706-9, mercaptopropanethiol, UNII-R4LUJ82U52, 1,3-dithiolpropane, BRN 1071197, MFCD00004904, 1219803-51-6, R4LUJ82U52, DTXSID0059376, CHEBI:44864, 1,3-PROPANEDITHIOL [MI], 1,3-PROPANEDITHIOL [FHFI], 4-01-00-02503 (Beilstein Handbook Reference), 1,3-Propyldimercaptan, 3-propanedithiol, 1,3-propandithiol, 1,3 propanedithiol, Trimethylene Dithiol, 3Mercaptopropanethiol, 1,3-propanedithiole, 1,3Dimercaptopropane, 1,3 propane dithiol, 1,3Propanedimercaptan, propane 1,3-dithiol, 1,3Trimethylenedithiol, HS(CH2)3SH, SCHEMBL25497, 1,3-Propanedithiol, 99%, 3-MERCAPTOPROPANETHIOL, NDR132, 1,3-TRIMETHYLENEDITHIOL, DTXCID5033129, FEMA 3588, 1,3-Propanedithiol, >=96%, FG, AKOS009031264, AS-57507, SY011314, DB-003157, NS00021508, P0763, EN300-21699, F20376, A802090, Q4545685, F0001-0205 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 2.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | SCCCS |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Thiols |
| Description | Flavouring ingredient 1,3-Propanedithiol is the chemical compound with the formula HSCH2CH2CH2SH. This dithiol is a useful reagent in organic synthesis. This liquid, which is readily available commercially, has an intense stench. |
| Classyfire Subclass | Alkylthiols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 12.4 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propane-1,3-dithiol |
| Class | Thiols |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.2 |
| Superclass | Organosulfur compounds |
| Subclass | Alkylthiols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H8S2 |
| Inchi Key | ZJLMKPKYJBQJNH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Synonyms | 1,3-Dimercaptopropane, 1,3-Propanedimercaptan, Dithiotrimethyleneglycol, FEMA 3588, Propane-1,3-dithiol, Trimethylene dimercaptan, Trimethylenedithioglycol, Trimethylenedithiol, 1,3-PROPANEDITHIOL, 1,3-propanedithiol |
| Substituent Name | Alkylthiol, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CS |
| Compound Name | 1,3-Propanedithiol |
| Kingdom | Organic compounds |
| Exact Mass | 108.007 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 108.007 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 108.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2 |
| Smiles | C(CS)CS |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkylthiols |
- 1. Outgoing r'ship
FOUND_INto/from Allium Wallichii (Plant) Rel Props:Reference:https://doi.org/10.1016/s0167-4501(06)80207-4