1-(5-methylthiophen-2-yl)ethane-1-thiol

• ChemBase ID: 272225
• Molecular Formular: C7H10S2
• Molecular Mass: 158.2843
• Monoisotopic Mass: 158.02239232
• SMILES: s1c(ccc1C)C(S)C
• Canonical SMILES: Cc1ccc(s1)C(S)C
• InChI: InChI=1S/C7H10S2/c1-5-3-4-7(9-5)6(2)8/h3-4,6,8H,1-2H3
• InChIKey: UHZUBMKXFQPKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methylthiophen-2-yl)ethane-1-thiol
• IUPAC Traditional name: 1-(5-methylthiophen-2-yl)ethanethiol
• Synonyms: 1-(5-methylthiophen-2-yl)ethane-1-thiol

Database IDs

• MDL Number: MFCD10690656
• PubChem SID: 164328135
• PubChem CID: 43124105

CALCULATED PROPERTIES

• Log P: 3.3288047
• Molar Refractivity: 45.3937 cm^3
• Polarizability: 17.476082 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.734094
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.3287811
• LogD (pH = 7.4): 3.3269417

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.868

Product Information

• Purity: 95%