1-isothiocyanato-4-methanesulfonylbutane

• ChemBase ID: 132208
• Molecular Formular: C6H11NO2S2
• Molecular Mass: 193.28704
• Monoisotopic Mass: 193.0231206
• SMILES: CS(=O)(=O)CCCCN=C=S
• Canonical SMILES: S=C=NCCCCS(=O)(=O)C
• InChI: InChI=1S/C6H11NO2S2/c1-11(8,9)5-3-2-4-7-6-10/h2-5H2,1H3
• InChIKey: WNCZPWWLBZOFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-methanesulfonylbutane
• IUPAC Traditional name: 1-isothiocyanato-4-methanesulfonylbutane
• Synonyms: 4-(Methanesulfonyl)butyl isothiocyanate; Erysolin

Database IDs

• CAS Number: 504-84-7
• MDL Number: MFCD00214208
• PubChem SID: 162226485
• PubChem CID: 3080557

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32666498
• LogD (pH = 7.4): 0.32666498
• Log P: 0.32666498
• Molar Refractivity: 49.3201 cm^3
• Polarizability: 19.848408 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - E2641

Biochem/physiol Actions
Potentially toxic constituent of cabbage