1-isothiocyanato-5-methanesulfinylpentane

• ChemBase ID: 105206
• Molecular Formular: C7H13NOS2
• Molecular Mass: 191.31422
• Monoisotopic Mass: 191.04385604
• SMILES: CS(=O)CCCCCN=C=S
• Canonical SMILES: S=C=NCCCCCS(=O)C
• InChI: InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3
• InChIKey: IUUQPVQTAUKPPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-5-methanesulfinylpentane
• IUPAC Traditional name: 1-isothiocyanato-5-methanesulfinylpentane
• Synonyms: 1-Isothiocyanato-5-(methylsulfinyl)-pentane; ALYSSIN; 1-Isothiocyanato-5-(methylsulfonyl)-pentane; ALYSSIN SULFONE

Database IDs

• CAS Number: 646-23-1
• PubChem SID: 162093316
• PubChem CID: 206035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6643398
• LogD (pH = 7.4): 0.6643398
• Log P: 0.6643398
• Molar Refractivity: 54.1687 cm^3
• Polarizability: 21.113695 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: >98%; 98%

DETAILS

MP Biomedicals - 02159064

Purity: 98%

MP Biomedicals - 02159065

Purity: >>98%