2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid

C17H24O2S — CID 63529645

IUPAC2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Sc2ccc(C)c(C)c2)C1
InChIInChI=1S/C17H24O2S/c1-4-13-6-8-15(17(18)19)16(10-13)20-14-7-5-11(2)12(3)9-14/h5,7,9,13,15-16H,4,6,8,10H2,1-3H3,(H,18,19)
InChIKeyDYADMTYQSAUOSE-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.68
Rot. Bonds4

About 2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid

2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 63529645) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
PubChem CID63529645
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Sc2ccc(C)c(C)c2)C1
InChIInChI=1S/C17H24O2S/c1-4-13-6-8-15(17(18)19)16(10-13)20-14-7-5-11(2)12(3)9-14/h5,7,9,13,15-16H,4,6,8,10H2,1-3H3,(H,18,19)
InChIKeyDYADMTYQSAUOSE-UHFFFAOYSA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
CID 63529477
4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid
CID 63099271
2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
CID 63531338
2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
CID 63529638
2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 80997112
4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid
CID 107782746
cis-(1R,2S)-2-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 51888152
4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 113298850
2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033537
4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid
CID 63098068
2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid
CID 82828589
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid
CID 63531678

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid (CID 63529645) is 2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(Sc2ccc(C)c(C)c2)C1.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is DYADMTYQSAUOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-4-13-6-8-15(17(18)19)16(10-13)20-14-7-5-11(2)12(3)9-14/h5,7,9,13,15-16H,4,6,8,10H2,1-3H3,(H,18,19).
What are the key properties of 2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid?
2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 292.44 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63529645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).