4-(methylsulfanylmethyl)cyclohexane-1-carboxylic acid

C9H16O2S — CID 21085950

IUPAC4-(methylsulfanylmethyl)cyclohexane-1-carboxylic acid
SMILESCSCC1CCC(C(=O)O)CC1
InChIInChI=1S/C9H16O2S/c1-12-6-7-2-4-8(5-3-7)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyBIDVFOQUQKOWLP-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.24
Rot. Bonds3

About 4-(methylsulfanylmethyl)cyclohexane-1-carboxylic acid

4-(methylsulfanylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 21085950) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 4-(methylsulfanylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(methylsulfanylmethyl)cyclohexane-1-carboxylic acid
PubChem CID21085950
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name4-(methylsulfanylmethyl)cyclohexane-1-carboxylic acid
SMILESCSCC1CCC(C(=O)O)CC1
InChIInChI=1S/C9H16O2S/c1-12-6-7-2-4-8(5-3-7)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyBIDVFOQUQKOWLP-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

acetic acid;methylsulfanylmethylcyclopropane
CID 161126326
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610
4-(cyclopropylmethyl)cyclohexane-1-carboxylic acid
CID 126845693
4-ethylcyclohexane-1-carboxylic acid;hydrochloride
CID 67721587
cyclopropanecarboxylic acid;hydroiodide
CID 67700319
cyclohexane-1,4-dicarboxylic acid;hydrobromide
CID 70215185
4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532484
4-[cyclopropylmethyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 138986360
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
4-propylcyclononane-1-carboxylic acid
CID 123911377
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfanylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(methylsulfanylmethyl)cyclohexane-1-carboxylic acid (CID 21085950) is 4-(methylsulfanylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(methylsulfanylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(methylsulfanylmethyl)cyclohexane-1-carboxylic acid is CSCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(methylsulfanylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is BIDVFOQUQKOWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-12-6-7-2-4-8(5-3-7)9(10)11/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 4-(methylsulfanylmethyl)cyclohexane-1-carboxylic acid?
4-(methylsulfanylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 188.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfanylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 21085950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).