4-iodothiane

• ChemBase ID: 101438
• Molecular Formular: C5H9IS
• Molecular Mass: 228.09443
• Monoisotopic Mass: 227.94696929
• SMILES: S1CCC(I)CC1
• Canonical SMILES: IC1CCSCC1
• InChI: InChI=1S/C5H9IS/c6-5-1-3-7-4-2-5/h5H,1-4H2
• InChIKey: JVBIONNYIWEILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodothiane
• IUPAC Traditional name: 4-iodothiane
• Synonyms: 4-iodotetrahydrothiopyran

Database IDs

• CAS Number: 281204-90-8
• MDL Number: MFCD09025908
• PubChem SID: 162088354
• PubChem CID: 18525911

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.20067
• LogD (pH = 7.4): 2.20067
• Log P: 2.20067
• Molar Refractivity: 44.0468 cm^3
• Polarizability: 17.314331 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%