{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methanamine

• ChemBase ID: 308627
• Molecular Formular: C6H10N2S2
• Molecular Mass: 174.287
• Monoisotopic Mass: 174.02854033
• SMILES: n1c(csc1CSC)CN
• Canonical SMILES: CSCc1nc(cs1)CN
• InChI: InChI=1S/C6H10N2S2/c1-9-4-6-8-5(2-7)3-10-6/h3H,2,4,7H2,1H3
• InChIKey: XYCMJBJXBKYRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methanamine
• IUPAC Traditional name: {2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methanamine
• Synonyms: ({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)amine

Database IDs

• CAS Number: 1210255-77-8
• MDL Number: MFCD12198453

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9733971
• LogD (pH = 7.4): -0.30339646
• Log P: 0.57591826
• Molar Refractivity: 46.1385 cm^3
• Polarizability: 18.218357 Å^3
• Polar Surface Area: 38.91 Å^2