2-(ethylsulfanyl)propane

• ChemBase ID: 110663
• Molecular Formular: C5H12S
• Molecular Mass: 104.21378
• Monoisotopic Mass: 104.06597138
• SMILES: CCSC(C)C
• Canonical SMILES: CCSC(C)C
• InChI: InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3
• InChIKey: NZUQQADVSXWVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)propane
• IUPAC Traditional name: ethyl isopropyl sulfide
• Synonyms: ETHYL PROPYL SULFIDE

Database IDs

• CAS Number: 5145-99-3
• EC Number: 225-917-5
• PubChem SID: 162090521
• PubChem CID: 21228

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0424366
• LogD (pH = 7.4): 2.0424366
• Log P: 2.0424366
• Molar Refractivity: 32.9553 cm^3
• Polarizability: 13.020883 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215869

MP Biomedicals Rare Chemical collection