2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 10815
• Molecular Formular: C9H17NO4S2
• Molecular Mass: 267.36558
• Monoisotopic Mass: 267.05990003
• SMILES: S1(=O)(=O)CC(NC(C(=O)O)CCSC)CC1
• Canonical SMILES: CSCCC(C(=O)O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C9H17NO4S2/c1-15-4-2-8(9(11)12)10-7-3-5-16(13,14)6-7/h7-8,10H,2-6H2,1H3,(H,11,12)
• InChIKey: VLAATOYJQDWNBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl-amino)-4-methylsulfanylbutyric acid

Database IDs

• MDL Number: MFCD00649172
• PubChem SID: 160974122
• PubChem CID: 2865054

CALCULATED PROPERTIES

• Acid pKa: 1.4544975
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1853201
• LogD (pH = 7.4): -3.196633
• Log P: -3.1852899
• Molar Refractivity: 62.9116 cm^3
• Polarizability: 25.951424 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false