3-methanesulfinylbutan-1-amine

• ChemBase ID: 240145
• Molecular Formular: C5H13NOS
• Molecular Mass: 135.22782
• Monoisotopic Mass: 135.07178504
• SMILES: S(=O)(C(CCN)C)C
• Canonical SMILES: CC(S(=O)C)CCN
• InChI: InChI=1S/C5H13NOS/c1-5(3-4-6)8(2)7/h5H,3-4,6H2,1-2H3
• InChIKey: ZFDQZKLMDYFXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfinylbutan-1-amine
• IUPAC Traditional name: 3-methanesulfinylbutan-1-amine
• Synonyms: 3-methanesulfinylbutan-1-amine

Database IDs

• MDL Number: MFCD22378791
• PubChem SID: 164296055
• PubChem CID: 58685055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.4333954
• LogD (pH = 7.4): -3.722326
• Log P: -1.4239362
• Molar Refractivity: 37.9038 cm^3
• Polarizability: 15.080552 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.988

Product Information

• Purity: 95%