2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid

C15H20O2S — CID 64739748

IUPAC2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid
SMILESCC1CCC(Sc2ccccc2C(=O)O)CC1C
InChIInChI=1S/C15H20O2S/c1-10-7-8-12(9-11(10)2)18-14-6-4-3-5-13(14)15(16)17/h3-6,10-12H,7-9H2,1-2H3,(H,16,17)
InChIKeyNMJNDMWBVRCXDV-UHFFFAOYSA-N
MW264.39 g/mol
LogP4.30
Rot. Bonds3

About 2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid

2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid (PubChem CID 64739748) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid
PubChem CID64739748
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid
SMILESCC1CCC(Sc2ccccc2C(=O)O)CC1C
InChIInChI=1S/C15H20O2S/c1-10-7-8-12(9-11(10)2)18-14-6-4-3-5-13(14)15(16)17/h3-6,10-12H,7-9H2,1-2H3,(H,16,17)
InChIKeyNMJNDMWBVRCXDV-UHFFFAOYSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylcyclohexyl)sulfanylbenzoic acid
CID 62721517
2-(oxan-4-ylsulfanyl)benzoic acid
CID 62995870
1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone
CID 62721722
2-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64745909
4-(3,4-dimethylcyclohexyl)sulfanylpyridine-2-carboxylic acid
CID 79555148
3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
CID 115542654
2-(2-ethylcyclohexyl)sulfanylbenzoic acid
CID 63862824
2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid
CID 1479389
2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid
CID 104601603
2-[[(3,4-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103253362
2-(cyclopropanecarbonylsulfanyl)benzoic acid
CID 86603549
3-amino-1-(2-cyclopropylsulfanylphenyl)propan-1-one
CID 117316970

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid?
The IUPAC name of 2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid (CID 64739748) is 2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid is CC1CCC(Sc2ccccc2C(=O)O)CC1C.
What is the InChIKey of 2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid?
The InChIKey is NMJNDMWBVRCXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-10-7-8-12(9-11(10)2)18-14-6-4-3-5-13(14)15(16)17/h3-6,10-12H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid?
2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid has a molecular weight of 264.39 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid is sourced from PubChem (CID 64739748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).