methyl 3H-cyclopenta[c]thiophene-3-carboxylate

C9H8O2S — CID 141349454

IUPACmethyl 3H-cyclopenta[c]thiophene-3-carboxylate
SMILESCOC(=O)C1SC=C2C=CC=C21
InChIInChI=1S/C9H8O2S/c1-11-9(10)8-7-4-2-3-6(7)5-12-8/h2-5,8H,1H3
InChIKeyCMYOMCSTUDORRN-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.65
Rot. Bonds1

About methyl 3H-cyclopenta[c]thiophene-3-carboxylate

methyl 3H-cyclopenta[c]thiophene-3-carboxylate (PubChem CID 141349454) has the molecular formula C9H8O2S and a molecular weight of 180.23 g/mol. Its IUPAC name is methyl 3H-cyclopenta[c]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 3H-cyclopenta[c]thiophene-3-carboxylate
PubChem CID141349454
Molecular FormulaC9H8O2S
Molecular Weight180.23 g/mol
Exact Mass180.02
IUPAC Namemethyl 3H-cyclopenta[c]thiophene-3-carboxylate
SMILESCOC(=O)C1SC=C2C=CC=C21
InChIInChI=1S/C9H8O2S/c1-11-9(10)8-7-4-2-3-6(7)5-12-8/h2-5,8H,1H3
InChIKeyCMYOMCSTUDORRN-UHFFFAOYSA-N
XLogP1.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3H-cyclopenta[c]thiophene-3-carboxylate?
The IUPAC name of methyl 3H-cyclopenta[c]thiophene-3-carboxylate (CID 141349454) is methyl 3H-cyclopenta[c]thiophene-3-carboxylate.
What is the SMILES notation for methyl 3H-cyclopenta[c]thiophene-3-carboxylate?
The canonical SMILES for methyl 3H-cyclopenta[c]thiophene-3-carboxylate is COC(=O)C1SC=C2C=CC=C21.
What is the InChIKey of methyl 3H-cyclopenta[c]thiophene-3-carboxylate?
The InChIKey is CMYOMCSTUDORRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S/c1-11-9(10)8-7-4-2-3-6(7)5-12-8/h2-5,8H,1H3.
What are the key properties of methyl 3H-cyclopenta[c]thiophene-3-carboxylate?
methyl 3H-cyclopenta[c]thiophene-3-carboxylate has a molecular weight of 180.23 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3H-cyclopenta[c]thiophene-3-carboxylate is sourced from PubChem (CID 141349454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).