2,5-dichloro-3-hexylthiophene

• ChemBase ID: 91505
• Molecular Formular: C10H14Cl2S
• Molecular Mass: 237.18916
• Monoisotopic Mass: 236.01932681
• SMILES: s1c(cc(c1Cl)CCCCCC)Cl
• Canonical SMILES: CCCCCCc1cc(sc1Cl)Cl
• InChI: InChI=1S/C10H14Cl2S/c1-2-3-4-5-6-8-7-9(11)13-10(8)12/h7H,2-6H2,1H3
• InChIKey: PCILERIXBDAQNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-3-hexylthiophene
• IUPAC Traditional name: 2,5-dichloro-3-hexylthiophene
• Synonyms: 2,5-Dichloro-3-hexylthiophene

Database IDs

• MDL Number: MFCD09787508
• PubChem SID: 162078204
• PubChem CID: 26967470

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.0300336
• LogD (pH = 7.4): 6.0300336
• Log P: 6.0300336
• Molar Refractivity: 59.1394 cm^3
• Polarizability: 23.812838 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant