naphthalen-1-ylmethanethiol

• ChemBase ID: 265798
• Molecular Formular: C11H10S
• Molecular Mass: 174.2621
• Monoisotopic Mass: 174.05032132
• SMILES: c12c(CS)cccc1cccc2
• Canonical SMILES: SCc1cccc2c1cccc2
• InChI: InChI=1S/C11H10S/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2
• InChIKey: XMFGKICZZHDQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-1-ylmethanethiol
• IUPAC Traditional name: naphthalen-1-ylmethanethiol
• Synonyms: naphthalen-1-ylmethanethiol

Database IDs

• MDL Number: MFCD00046448
• PubChem SID: 164321708
• PubChem CID: 136847

CALCULATED PROPERTIES

• Acid pKa: 9.925471
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.446727
• LogD (pH = 7.4): 3.445542
• Log P: 3.4467423
• Molar Refractivity: 55.3527 cm^3
• Polarizability: 22.901062 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.588

Product Information

• Purity: 95%