Benzoic acid, p-chlorothio-, S-2,3-epithiopropyl ester
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Basic information
- CAS
109963-13-5- Standard SMILES
O=C(SCC1CS1)c1ccc(Cl)cc1- InChIKey
SZLZSEGHHKJSBT-UHFFFAOYSA-N- Molecular formula
- C10H9ClOS2
- Average molar mass
- 244.8 g/mol
- Monoisotopic mass
- 243.9783349
Names & identifiers
- Preferred name
- Benzoic acid, p-chlorothio-, S-2,3-epithiopropyl ester
- IUPAC
- S-(thiiran-2-ylmethyl) 4-chlorobenzenecarbothioate
- English name
- p-Chlorothiobenzoic acid S-2,3-epithiopropyl ester
- Molecular formula
- C10H9ClOS2
- Molecular weight
- 244.76
Names & synonyms
BRL 649109963-13-5p-Chlorothiobenzoic acid S-2,3-epithiopropyl esterBRN 1284886BENZOIC ACID, p-CHLOROTHIO-, S-2,3-EPITHIOPROPYL ESTER5-17-03-00055 (Beilstein Handbook Reference)RefChem:327933S-(thiiran-2-ylmethyl) 4-chlorobenzenecarbothioateDTXSID709114124-Chlorophenyl thiiran-2-ylmethylthio ketoneS-[(Thiiran-2-yl)methyl] 4-chlorobenzene-1-carbothioateBenzenecarbothioic acid, 4-chloro-, S-(2-thiiranylmethyl) ester
Database identifiers
- CAS
109963-13-5- PubChem CID
- 60386
- DTXSID
DTXSID70911412
Properties
Computed structural propertiesFilling in
- XLogP
- 3.4
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 214
Physicochemical properties
- Melting point
- 74 °C · 74 °C
- Boiling point
- 376 · 376.0±38.0 °C(Predicted)
- Density
- 1.393 · 1.393±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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