methyl (2S)-2-isothiocyanato-4-(methylsulfanyl)butanoate

• ChemBase ID: 51995
• Molecular Formular: C7H11NO2S2
• Molecular Mass: 205.29774
• Monoisotopic Mass: 205.0231206
• SMILES: C(C[C@H](N=C=S)C(=O)OC)SC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)N=C=S
• InChI: InChI=1S/C7H11NO2S2/c1-10-7(9)6(8-5-11)3-4-12-2/h6H,3-4H2,1-2H3/t6-/m0/s1
• InChIKey: HNBACGFGPNFPAF-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-isothiocyanato-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-isothiocyanato-4-(methylsulfanyl)butanoate
• Synonyms: Methyl L-2-isothiocyanato-4-(methylthio)butyrate

Database IDs

• CAS Number: 21055-47-0
• MDL Number: MFCD09025711
• PubChem SID: 162056758
• PubChem CID: 7129347

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.91372
• LogD (pH = 7.4): 1.91372
• Log P: 1.91372
• Molar Refractivity: 53.7654 cm^3
• Polarizability: 21.335419 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112°C/1mm
• Density: 1.18

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 99%