2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid

C17H24O2S — CID 63531338

IUPAC2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(Sc2cccc(C)c2)C1
InChIInChI=1S/C17H24O2S/c1-3-5-13-8-9-15(17(18)19)16(11-13)20-14-7-4-6-12(2)10-14/h4,6-7,10,13,15-16H,3,5,8-9,11H2,1-2H3,(H,18,19)
InChIKeyQBGMSBQCLLKUMZ-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.76
Rot. Bonds5

About 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid

2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid (PubChem CID 63531338) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
PubChem CID63531338
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(Sc2cccc(C)c2)C1
InChIInChI=1S/C17H24O2S/c1-3-5-13-8-9-15(17(18)19)16(11-13)20-14-7-4-6-12(2)10-14/h4,6-7,10,13,15-16H,3,5,8-9,11H2,1-2H3,(H,18,19)
InChIKeyQBGMSBQCLLKUMZ-UHFFFAOYSA-N
XLogP4.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6,8-Bis((phenylmethyl)thio)octanoic acid
CID 24770514
2-(3''-Ethylsulfanyl-biphenyl-4-yl)-propionic acid
CID 9817355
(R)-2-Acetylsulfanyl-3-biphenyl-4-yl-propionic acid
CID 9948275
Benzeneacetic acid, alpha-methyl-2-(phenylthio)-
CID 3041924
3,4-dihydro-2H-1-benzothiopyran-4-carboxylic acid
CID 188668
3-Phenyl-3-(phenylsulfanyl)propanoic acid
CID 224379
2-Phenyl-2-(phenylsulfanyl)acetic acid
CID 239605
2-[(Acetylthio)methyl]-3-phenylpropionic Acid
CID 9991796
3-[4-(Methylsulfanyl)phenyl]propanoic acid
CID 3801098
2-Methyl-7-[3-(3-phenyl-propyl)-thiophen-2-yl]-heptanoic acid
CID 15666618
6-(4-Benzylphenyl)sulfanylhexanoic acid
CID 15667433
6-[4-(3-Phenylpropyl)phenyl]sulfanylhexanoic acid
CID 15667434

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid (CID 63531338) is 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(C(=O)O)C(Sc2cccc(C)c2)C1.
What is the InChIKey of 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is QBGMSBQCLLKUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-3-5-13-8-9-15(17(18)19)16(11-13)20-14-7-4-6-12(2)10-14/h4,6-7,10,13,15-16H,3,5,8-9,11H2,1-2H3,(H,18,19).
What are the key properties of 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid?
2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 292.44 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63531338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).