1-isothiocyanato-2-(methylsulfanyl)ethane

• ChemBase ID: 242354
• Molecular Formular: C4H7NS2
• Molecular Mass: 133.23508
• Monoisotopic Mass: 133.00199123
• SMILES: C(=S)=NCCSC
• Canonical SMILES: CSCCN=C=S
• InChI: InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3
• InChIKey: NRORKJAOHOBIMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-(methylsulfanyl)ethane
• IUPAC Traditional name: 1-isothiocyanato-2-(methylsulfanyl)ethane
• Synonyms: 1-isothiocyanato-2-(methylsulfanyl)ethane

Database IDs

• MDL Number: MFCD00123929
• PubChem SID: 164298264
• PubChem CID: 11528349

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8620192
• LogD (pH = 7.4): 1.8620192
• Log P: 1.8620192
• Molar Refractivity: 38.455 cm^3
• Polarizability: 15.039724 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.714

Product Information

• Purity: 95%