2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid

C12H12O3S — CID 130055994

IUPAC2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)c2cccs2)CCCC1
InChIInChI=1S/C12H12O3S/c13-11(10-6-3-7-16-10)8-4-1-2-5-9(8)12(14)15/h3,6-7H,1-2,4-5H2,(H,14,15)
InChIKeyYTUXJXNKAMPEMU-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.89
Rot. Bonds3

About 2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid

2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid (PubChem CID 130055994) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid
PubChem CID130055994
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)c2cccs2)CCCC1
InChIInChI=1S/C12H12O3S/c13-11(10-6-3-7-16-10)8-4-1-2-5-9(8)12(14)15/h3,6-7H,1-2,4-5H2,(H,14,15)
InChIKeyYTUXJXNKAMPEMU-UHFFFAOYSA-N
XLogP2.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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5-(thiophene-2-carbonyl)-3,5-dihydro-2H-pyrrolizine-1-carboxylic acid
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thiophene-2-carbonyl chloride;thiophene-2-carboxylic acid
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(E)-but-2-enedioic acid;thiophene-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid?
The IUPAC name of 2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid (CID 130055994) is 2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid is O=C(O)C1=C(C(=O)c2cccs2)CCCC1.
What is the InChIKey of 2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid?
The InChIKey is YTUXJXNKAMPEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c13-11(10-6-3-7-16-10)8-4-1-2-5-9(8)12(14)15/h3,6-7H,1-2,4-5H2,(H,14,15).
What are the key properties of 2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid?
2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid has a molecular weight of 236.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 130055994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).