2-(adamantan-1-ylsulfanyl)acetic acid

• ChemBase ID: 55975
• Molecular Formular: C12H18O2S
• Molecular Mass: 226.33512
• Monoisotopic Mass: 226.10275082
• SMILES: C12(SCC(=O)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: OC(=O)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H18O2S/c13-11(14)7-15-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)
• InChIKey: DMZIQLZIXCFDQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-ylsulfanyl)acetic acid
• IUPAC Traditional name: (adamantan-1-ylsulfanyl)acetic acid
• Synonyms: (1-Adamantylthio)acetic acid

Database IDs

• CAS Number: 95769-28-1
• MDL Number: MFCD01821191
• PubChem SID: 162060738
• PubChem CID: 745045

CALCULATED PROPERTIES

• Acid pKa: 4.507685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1371486
• LogD (pH = 7.4): -0.6324548
• Log P: 2.1703014
• Molar Refractivity: 60.8883 cm^3
• Polarizability: 24.230566 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false