1-isothiocyanato-3-methanesulfonylpropane

• ChemBase ID: 105684
• Molecular Formular: C5H9NO2S2
• Molecular Mass: 179.26046
• Monoisotopic Mass: 179.00747053
• SMILES: CS(=O)(=O)CCCN=C=S
• Canonical SMILES: S=C=NCCCS(=O)(=O)C
• InChI: InChI=1S/C5H9NO2S2/c1-10(7,8)4-2-3-6-5-9/h2-4H2,1H3
• InChIKey: ZSJGCHNCYSHQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3-methanesulfonylpropane
• IUPAC Traditional name: 1-isothiocyanato-3-methanesulfonylpropane
• Synonyms: CHEIROLIN

Database IDs

• CAS Number: 505-34-0
• PubChem SID: 162092161
• PubChem CID: 10454

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.19069767
• LogD (pH = 7.4): -0.19069767
• Log P: -0.19069767
• Molar Refractivity: 44.6755 cm^3
• Polarizability: 18.014826 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: NX8960000

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02193748

Purity: 97%