Basic information
- CAS
99848-16-5- Standard SMILES
CCSCC(=O)OCC(S)CS- InChIKey
PCSNXNVCVBEZMR-UHFFFAOYSA-N- Molecular formula
- C7H14O2S3
- Average molar mass
- 226.4 g/mol
- Monoisotopic mass
- 226.01559321
Names & identifiers
- Preferred name
- Acetic acid, (ethylthio)-, 2,3-dimercaptopropyl ester
- IUPAC
- 2,3-bis(sulfanyl)propyl 2-ethylsulfanylacetate
Names & synonyms
99848-16-5ACETIC ACID, (ETHYLTHIO)-, 2,3-DIMERCAPTOPROPYL ESTERRefChem:1075654(Ethylthio)acetic acid 2,3-dimercaptopropyl esterBRL 671BRN 19075052,3-bis(sulfanyl)propyl 2-ethylsulfanylacetateDTXSID809124352,3-Disulfanylpropyl 2-ethylthioacetate2,3-Bis(sulfanyl)propyl (ethylsulfanyl)acetate
Database identifiers
- CAS
99848-16-5- PubChem CID
- 57545
- DTXSID
DTXSID80912435
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 53.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 130
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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