4-methyl-2-(5-methylthiophen-2-yl)cyclohexane-1-carboxylic acid

C13H18O2S — CID 81020785

IUPAC4-methyl-2-(5-methylthiophen-2-yl)cyclohexane-1-carboxylic acid
SMILESCc1ccc(C2CC(C)CCC2C(=O)O)s1
InChIInChI=1S/C13H18O2S/c1-8-3-5-10(13(14)15)11(7-8)12-6-4-9(2)16-12/h4,6,8,10-11H,3,5,7H2,1-2H3,(H,14,15)
InChIKeyVROZGVDTDMUUHB-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.66
Rot. Bonds2

About 4-methyl-2-(5-methylthiophen-2-yl)cyclohexane-1-carboxylic acid

4-methyl-2-(5-methylthiophen-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 81020785) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 4-methyl-2-(5-methylthiophen-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(5-methylthiophen-2-yl)cyclohexane-1-carboxylic acid
PubChem CID81020785
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name4-methyl-2-(5-methylthiophen-2-yl)cyclohexane-1-carboxylic acid
SMILESCc1ccc(C2CC(C)CCC2C(=O)O)s1
InChIInChI=1S/C13H18O2S/c1-8-3-5-10(13(14)15)11(7-8)12-6-4-9(2)16-12/h4,6,8,10-11H,3,5,7H2,1-2H3,(H,14,15)
InChIKeyVROZGVDTDMUUHB-UHFFFAOYSA-N
XLogP3.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid
CID 82391637
4-(5-methylthiophen-2-yl)piperidine-3-carboxylic acid
CID 118691435
4-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclohexane-1-carboxylic acid
CID 106784494
cis-(1R,2S)-2-(5-acetylthiophen-2-yl)cyclopropane-1-carboxylic acid
CID 146201487
4-methyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid
CID 81020389
2-(2,4-dimethylphenyl)-4-methylcyclohexane-1-carboxylic acid
CID 81020459
[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone
CID 99103439
N-benzyl-N-(2-hydroxyethyl)-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 110921880
cis-(1S,2R)-N-methyl-2-(5-methylthiophen-2-yl)-N-[1-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 124860150
1-cyclopropyl-2-(5-methylthiophen-2-yl)-6-oxopiperidine-3-carboxylic acid
CID 63379529
5-(5-methylthiophen-2-yl)oxolane-2-carboxylic acid
CID 130585100
cis-(1R,2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 97071554

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(5-methylthiophen-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-(5-methylthiophen-2-yl)cyclohexane-1-carboxylic acid (CID 81020785) is 4-methyl-2-(5-methylthiophen-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(5-methylthiophen-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-(5-methylthiophen-2-yl)cyclohexane-1-carboxylic acid is Cc1ccc(C2CC(C)CCC2C(=O)O)s1.
What is the InChIKey of 4-methyl-2-(5-methylthiophen-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is VROZGVDTDMUUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-8-3-5-10(13(14)15)11(7-8)12-6-4-9(2)16-12/h4,6,8,10-11H,3,5,7H2,1-2H3,(H,14,15).
What are the key properties of 4-methyl-2-(5-methylthiophen-2-yl)cyclohexane-1-carboxylic acid?
4-methyl-2-(5-methylthiophen-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 238.35 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(5-methylthiophen-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81020785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).