2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetic acid

• ChemBase ID: 310471
• Molecular Formular: C7H12N2O2S
• Molecular Mass: 188.24738
• Monoisotopic Mass: 188.06194863
• SMILES: C1(=S)N[C@H](CC(=O)O)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@@H](CC(=O)O)NC(=S)N1
• InChI: InChI=1S/C7H12N2O2S/c1-4-2-5(3-6(10)11)9-7(12)8-4/h4-5H,2-3H2,1H3,(H,10,11)(H2,8,9,12)/t4-,5+/m1/s1
• InChIKey: VWVFOUCGKCYTEJ-UHNVWZDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetic acid
• IUPAC Traditional name: [(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetic acid
• Synonyms: rac-[(4S,6R)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetic acid

Database IDs

• CAS Number: 1212223-21-6
• MDL Number: MFCD08060074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.72841966
• LogD (pH = 7.4): -2.5030704
• Log P: 0.05316079
• Molar Refractivity: 48.6963 cm^3
• Polarizability: 19.141138 Å^3
• Polar Surface Area: 61.36 Å^2