3-{[(methylsulfanyl)carbonyl]amino}adamantane-1-carboxylic acid

• ChemBase ID: 310763
• Molecular Formular: C13H19NO3S
• Molecular Mass: 269.35986
• Monoisotopic Mass: 269.10856447
• SMILES: C12(C(=O)O)CC3(NC(=O)SC)CC(C1)CC(C2)C3
• Canonical SMILES: CSC(=O)NC12CC3CC(C1)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C13H19NO3S/c1-18-11(17)14-13-5-8-2-9(6-13)4-12(3-8,7-13)10(15)16/h8-9H,2-7H2,1H3,(H,14,17)(H,15,16)
• InChIKey: CFJDXKRKCMCKOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(methylsulfanyl)carbonyl]amino}adamantane-1-carboxylic acid
• IUPAC Traditional name: 3-{[(methylsulfanyl)carbonyl]amino}adamantane-1-carboxylic acid
• Synonyms: 3-{[(methylthio)carbonyl]amino}adamantane-1-carboxylic acid

Database IDs

• CAS Number: 342046-29-1
• MDL Number: MFCD01830815

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8904047
• LogD (pH = 7.4): -0.83976585
• Log P: 2.1504545
• Molar Refractivity: 69.091 cm^3
• Polarizability: 27.358915 Å^3
• Polar Surface Area: 66.4 Å^2