2-[(naphthalen-1-ylmethyl)sulfanyl]acetic acid

• ChemBase ID: 74212
• Molecular Formular: C13H12O2S
• Molecular Mass: 232.29818
• Monoisotopic Mass: 232.05580062
• SMILES: S(Cc1c2c(ccc1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CSCc1cccc2c1cccc2
• InChI: InChI=1S/C13H12O2S/c14-13(15)9-16-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,14,15)
• InChIKey: ILWCKTCKRREVNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(naphthalen-1-ylmethyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(naphthalen-1-ylmethyl)sulfanyl]acetic acid
• Synonyms: 2-(Naphth-1-ylmethylthio)acetic acid 95+%

Database IDs

• CAS Number: 5254-92-2
• MDL Number: MFCD01314232
• PubChem SID: 162039131
• PubChem CID: 270324

CALCULATED PROPERTIES

• Acid pKa: 4.5738397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.026673
• LogD (pH = 7.4): 0.2520544
• Log P: 3.0004008
• Molar Refractivity: 66.2359 cm^3
• Polarizability: 26.95232 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113°C

Safety Information

• Storage Warning: Irritant