3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid

C13H15ClO2S — CID 63514209

IUPAC3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(SCC2CCCC2)c(Cl)c1
InChIInChI=1S/C13H15ClO2S/c14-11-7-10(13(15)16)5-6-12(11)17-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,15,16)
InChIKeySDBYDKDOIQNCAA-UHFFFAOYSA-N
MW270.78 g/mol
LogP4.32
Rot. Bonds4

About 3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid

3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid (PubChem CID 63514209) has the molecular formula C13H15ClO2S and a molecular weight of 270.78 g/mol. Its IUPAC name is 3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid
PubChem CID63514209
Molecular FormulaC13H15ClO2S
Molecular Weight270.78 g/mol
Exact Mass270.05
IUPAC Name3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(SCC2CCCC2)c(Cl)c1
InChIInChI=1S/C13H15ClO2S/c14-11-7-10(13(15)16)5-6-12(11)17-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,15,16)
InChIKeySDBYDKDOIQNCAA-UHFFFAOYSA-N
XLogP4.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide
CID 55176767
3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid
CID 103290020
4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid
CID 63118862
3-chloro-4-(2-methoxyethylsulfanyl)benzoic acid
CID 63089662
2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone
CID 63407663
3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid
CID 102670326
4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid
CID 174778567
6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid
CID 55184363
4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid
CID 174566304
3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine;2,2,2-trifluoroacetic acid
CID 146380518
4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid
CID 80556406
1-(3-chloro-4-cyclopentylsulfanylphenyl)ethanone
CID 63114858

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid?
The IUPAC name of 3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid (CID 63514209) is 3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid?
The canonical SMILES for 3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid is O=C(O)c1ccc(SCC2CCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid?
The InChIKey is SDBYDKDOIQNCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2S/c14-11-7-10(13(15)16)5-6-12(11)17-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,15,16).
What are the key properties of 3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid?
3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid has a molecular weight of 270.78 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 63514209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).