4-methyl-2-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid

C13H18O2S — CID 81020795

IUPAC4-methyl-2-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(Cc2cccs2)C1
InChIInChI=1S/C13H18O2S/c1-9-4-5-12(13(14)15)10(7-9)8-11-3-2-6-16-11/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,14,15)
InChIKeyNHOLNQFPLTWUTF-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.43
Rot. Bonds3

About 4-methyl-2-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid

4-methyl-2-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 81020795) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 4-methyl-2-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid
PubChem CID81020795
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name4-methyl-2-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(Cc2cccs2)C1
InChIInChI=1S/C13H18O2S/c1-9-4-5-12(13(14)15)10(7-9)8-11-3-2-6-16-11/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,14,15)
InChIKeyNHOLNQFPLTWUTF-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[methyl(2-thiophen-2-ylethyl)amino]cyclobutane-1-carboxylic acid
CID 80996502
2-[(2-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020551
2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81021533
2-[methyl(thiophen-2-ylmethyl)amino]cycloheptane-1-carboxylic acid
CID 55145752
2-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975012
2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81021366
2-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 103051728
4-(thiophen-2-ylmethyl)piperidine-2-carboxylic acid
CID 117258414
2-(2-thiophen-2-ylpropyl)cyclopropane-1-carboxylic acid
CID 83934845
4-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390819
2-[methyl(thiophen-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43396486
cis-(1R,3S)-3-methyl-N-(thiophen-2-ylmethyl)cyclopentan-1-amine
CID 95376419

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid (CID 81020795) is 4-methyl-2-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(Cc2cccs2)C1.
What is the InChIKey of 4-methyl-2-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is NHOLNQFPLTWUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-9-4-5-12(13(14)15)10(7-9)8-11-3-2-6-16-11/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,14,15).
What are the key properties of 4-methyl-2-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid?
4-methyl-2-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 238.35 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81020795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).