1-(isocyanatomethyl)-1-[(methylsulfanyl)methyl]cyclopropane

• ChemBase ID: 286059
• Molecular Formular: C7H11NOS
• Molecular Mass: 157.23334
• Monoisotopic Mass: 157.05613498
• SMILES: C1(CC1)(CN=C=O)CSC
• Canonical SMILES: CSCC1(CC1)CN=C=O
• InChI: InChI=1S/C7H11NOS/c1-10-5-7(2-3-7)4-8-6-9/h2-5H2,1H3
• InChIKey: HATPMUMFCXPTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isocyanatomethyl)-1-[(methylsulfanyl)methyl]cyclopropane
• IUPAC Traditional name: 1-(isocyanatomethyl)-1-[(methylsulfanyl)methyl]cyclopropane
• Synonyms: 1-(isocyanatomethyl)-1-[(methylsulfanyl)methyl]cyclopropane

Database IDs

• MDL Number: MFCD21602697
• PubChem SID: 180671590
• PubChem CID: 73994797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.473566
• LogD (pH = 7.4): 1.473566
• Log P: 1.473566
• Molar Refractivity: 42.1326 cm^3
• Polarizability: 16.457676 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%