(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxylic acid

• ChemBase ID: 310470
• Molecular Formular: C6H10N2O2S
• Molecular Mass: 174.2208
• Monoisotopic Mass: 174.04629857
• SMILES: C1(=S)N[C@H](C(=O)O)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)C(=O)O
• InChI: InChI=1S/C6H10N2O2S/c1-3-2-4(5(9)10)8-6(11)7-3/h3-4H,2H2,1H3,(H,9,10)(H2,7,8,11)/t3-,4+/m1/s1
• InChIKey: GCRRQALGTLXDHL-DMTCNVIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxylic acid
• IUPAC Traditional name: (4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxylic acid
• Synonyms: rac-(4S,6R)-6-methyl-2-thioxohexahydropyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 155782-52-8
• MDL Number: MFCD08060073

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.2813575
• LogD (pH = 7.4): -3.014024
• Log P: -0.03166273
• Molar Refractivity: 44.072 cm^3
• Polarizability: 17.31035 Å^3
• Polar Surface Area: 61.36 Å^2