methyl 4H,5H,6H-cyclopenta[b]thiophene-2-carboxylate

• ChemBase ID: 43719
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: c1(sc2c(c1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1)CCC2
• InChI: InChI=1S/C9H10O2S/c1-11-9(10)8-5-6-3-2-4-7(6)12-8/h5H,2-4H2,1H3
• InChIKey: MFMSWHJIFIRYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4H,5H,6H-cyclopenta[b]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 4H,5H,6H-cyclopenta[b]thiophene-2-carboxylate
• Synonyms: Methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

Database IDs

• CAS Number: 353269-02-0
• MDL Number: MFCD01927210
• PubChem SID: 162048482
• PubChem CID: 5061470

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0297291
• LogD (pH = 7.4): 3.0297291
• Log P: 3.0297291
• Molar Refractivity: 47.7925 cm^3
• Polarizability: 18.089373 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C; 60-62°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%