3-(propan-2-ylsulfanyl)benzoic acid

• ChemBase ID: 118259
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: C(=O)(c1cc(SC(C)C)ccc1)O
• Canonical SMILES: CC(Sc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C10H12O2S/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7H,1-2H3,(H,11,12)
• InChIKey: OPAFGGLXKOKGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-ylsulfanyl)benzoic acid
• IUPAC Traditional name: 3-(isopropylsulfanyl)benzoic acid
• Synonyms: 3-(isopropylthio)benzoic acid

Database IDs

• MDL Number: MFCD16653385
• PubChem SID: 162102787
• PubChem CID: 14087196

CALCULATED PROPERTIES

• Acid pKa: 3.9507616
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2680644
• LogD (pH = 7.4): -0.36175448
• Log P: 2.824873
• Molar Refractivity: 55.3389 cm^3
• Polarizability: 21.217745 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.359

Product Information

• Purity: 95+%