2,5,7-trimethyl-1-benzothiophen-3-amine

• ChemBase ID: 236943
• Molecular Formular: C11H13NS
• Molecular Mass: 191.29262
• Monoisotopic Mass: 191.07687042
• SMILES: c12c(sc(c1N)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(N)c(s2)C
• InChI: InChI=1S/C11H13NS/c1-6-4-7(2)11-9(5-6)10(12)8(3)13-11/h4-5H,12H2,1-3H3
• InChIKey: DMWSDKSXSJLTLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7-trimethyl-1-benzothiophen-3-amine
• IUPAC Traditional name: 2,5,7-trimethyl-1-benzothiophen-3-amine
• Synonyms: 2,5,7-trimethyl-1-benzothiophen-3-amine

Database IDs

• MDL Number: MFCD22196635
• PubChem SID: 164292853
• PubChem CID: 71755817

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6930478
• LogD (pH = 7.4): 3.6930482
• Log P: 3.6930482
• Molar Refractivity: 59.2372 cm^3
• Polarizability: 22.931091 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.592

Product Information

• Purity: 95%