2-[(3-Methylbutyl)thio]benzoic acid
Basic information
- CAS
17839-63-3- Standard SMILES
CC(C)CCSc1ccccc1C(=O)O- InChIKey
UACLGFBCPUCMFP-UHFFFAOYSA-N- Molecular formula
- C12H16O2S
- Average molar mass
- 224.32 g/mol
- Monoisotopic mass
- 224.08710092
Names & identifiers
- Preferred name
- 2-[(3-Methylbutyl)thio]benzoic acid
- IUPAC
- 2-(3-methylbutylsulfanyl)benzoic acid
- English name
- 2-[(3-methylbutyl)thio]benzoic acid
- Molecular formula
- C12H16O2S
- Molecular weight
- 224.32
Names & synonyms
2-[(3-methylbutyl)thio]benzoic acid17839-63-32-[(3-methylbutyl)sulfanyl]benzoic acid2-(Isopentylthio)benzoic acid2-(3-methylbutylsulfanyl)benzoic AcidMFCD07364786benzoic acid, 2-[(3-methylbutyl)thio]-2-(Isopentylthio)benzoicacid2-isopentylsulfanylbenzoic acid2-(3-methylbutylthio)benzoic acidDTXSID701293609ALBB-009433
Show more names
2-(isoamylthio)benzoic acid2-Isopentylmercapto-benzoesaeure
BBL008486STK288478AKOS000149275NCGC00330338-01VS-01930CS-0314227ST45130394H25146
Database identifiers
- CAS
17839-63-3- PubChem CID
- 4777992
- DTXSID
DTXSID701293609
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 204
Physicochemical properties
- Boiling point
- 344.7 · 344.7±25.0 °C(Predicted)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- pka
- 3.54 · 3.54±0.36(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
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Related reactions
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Compound notes
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