2-(2-ethylcyclohexyl)sulfanylbenzoic acid

C15H20O2S — CID 63862824

IUPAC2-(2-ethylcyclohexyl)sulfanylbenzoic acid
SMILESCCC1CCCCC1Sc1ccccc1C(=O)O
InChIInChI=1S/C15H20O2S/c1-2-11-7-3-5-9-13(11)18-14-10-6-4-8-12(14)15(16)17/h4,6,8,10-11,13H,2-3,5,7,9H2,1H3,(H,16,17)
InChIKeyPTGVTUYCWGWCSA-UHFFFAOYSA-N
MW264.39 g/mol
LogP4.45
Rot. Bonds4

About 2-(2-ethylcyclohexyl)sulfanylbenzoic acid

2-(2-ethylcyclohexyl)sulfanylbenzoic acid (PubChem CID 63862824) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-(2-ethylcyclohexyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2-ethylcyclohexyl)sulfanylbenzoic acid
PubChem CID63862824
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name2-(2-ethylcyclohexyl)sulfanylbenzoic acid
SMILESCCC1CCCCC1Sc1ccccc1C(=O)O
InChIInChI=1S/C15H20O2S/c1-2-11-7-3-5-9-13(11)18-14-10-6-4-8-12(14)15(16)17/h4,6,8,10-11,13H,2-3,5,7,9H2,1H3,(H,16,17)
InChIKeyPTGVTUYCWGWCSA-UHFFFAOYSA-N
XLogP4.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(2-ethylcyclohexyl)sulfanylpyridine-3-carboxylic acid
CID 63863373
2-(3-methylcyclohexyl)sulfanylbenzoic acid
CID 62721517
2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid
CID 17038871
2-(oxan-4-ylsulfanyl)benzoic acid
CID 62995870
5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid
CID 135195682
2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid
CID 64739748
(2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 67680161
2-(2-ethylcyclohexyl)sulfanylacetic acid
CID 63862645
2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid
CID 1479389
2-(cyclopropanecarbonylsulfanyl)benzoic acid
CID 86603549
1-(2-ethylcyclohexyl)-2-phenylpropan-1-one
CID 114029031
2-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid
CID 63099643

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylcyclohexyl)sulfanylbenzoic acid?
The IUPAC name of 2-(2-ethylcyclohexyl)sulfanylbenzoic acid (CID 63862824) is 2-(2-ethylcyclohexyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(2-ethylcyclohexyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(2-ethylcyclohexyl)sulfanylbenzoic acid is CCC1CCCCC1Sc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-ethylcyclohexyl)sulfanylbenzoic acid?
The InChIKey is PTGVTUYCWGWCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-2-11-7-3-5-9-13(11)18-14-10-6-4-8-12(14)15(16)17/h4,6,8,10-11,13H,2-3,5,7,9H2,1H3,(H,16,17).
What are the key properties of 2-(2-ethylcyclohexyl)sulfanylbenzoic acid?
2-(2-ethylcyclohexyl)sulfanylbenzoic acid has a molecular weight of 264.39 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylcyclohexyl)sulfanylbenzoic acid is sourced from PubChem (CID 63862824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).