2-(propan-2-ylsulfanyl)benzoic acid

• ChemBase ID: 37631
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: c1(c(SC(C)C)cccc1)C(=O)O
• Canonical SMILES: CC(Sc1ccccc1C(=O)O)C
• InChI: InChI=1S/C10H12O2S/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3,(H,11,12)
• InChIKey: CHFNTLOTIFQVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-ylsulfanyl)benzoic acid
• IUPAC Traditional name: 2-(isopropylsulfanyl)benzoic acid
• Synonyms: 2-(Isopropylthio)benzoic acid; 2-(propan-2-ylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD07364761
• PubChem SID: 161000938
• PubChem CID: 4777955

CALCULATED PROPERTIES

• Acid pKa: 3.4082963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7452344
• LogD (pH = 7.4): -0.57593083
• Log P: 2.824873
• Molar Refractivity: 55.3389 cm^3
• Polarizability: 21.22347 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.646

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%