cis-(1R,2S)-2-(thiophene-2-carbonyl)cyclohexane-1-carboxylic acid

C12H14O3S — CID 1268172

IUPACcis-(1R,2S)-2-(thiophene-2-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(c1cccs1)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C12H14O3S/c13-11(10-6-3-7-16-10)8-4-1-2-5-9(8)12(14)15/h3,6-9H,1-2,4-5H2,(H,14,15)/t8-,9+/m0/s1
InChIKeyOHEBPHKWGCMUNK-DTWKUNHWSA-N
MW238.31 g/mol
LogP2.82
Rot. Bonds3

About cis-(1R,2S)-2-(thiophene-2-carbonyl)cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-(thiophene-2-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 1268172) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is cis-(1R,2S)-2-(thiophene-2-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(thiophene-2-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID1268172
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Namecis-(1R,2S)-2-(thiophene-2-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(c1cccs1)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C12H14O3S/c13-11(10-6-3-7-16-10)8-4-1-2-5-9(8)12(14)15/h3,6-9H,1-2,4-5H2,(H,14,15)/t8-,9+/m0/s1
InChIKeyOHEBPHKWGCMUNK-DTWKUNHWSA-N
XLogP2.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(thiophene-2-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(thiophene-2-carbonyl)cyclohexane-1-carboxylic acid (CID 1268172) is cis-(1R,2S)-2-(thiophene-2-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(thiophene-2-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(thiophene-2-carbonyl)cyclohexane-1-carboxylic acid is O=C(c1cccs1)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-(thiophene-2-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is OHEBPHKWGCMUNK-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H14O3S/c13-11(10-6-3-7-16-10)8-4-1-2-5-9(8)12(14)15/h3,6-9H,1-2,4-5H2,(H,14,15)/t8-,9+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(thiophene-2-carbonyl)cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-(thiophene-2-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 238.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(thiophene-2-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1268172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).