3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid

C13H15ClO2S — CID 102670326

IUPAC3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSC2CCCC2)c(Cl)c1
InChIInChI=1S/C13H15ClO2S/c14-12-7-9(13(15)16)5-6-10(12)8-17-11-3-1-2-4-11/h5-7,11H,1-4,8H2,(H,15,16)
InChIKeyYDKBRQWHYKGXHV-UHFFFAOYSA-N
MW270.78 g/mol
LogP4.21
Rot. Bonds4

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

3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid (PubChem CID 102670326) has the molecular formula C13H15ClO2S and a molecular weight of 270.78 g/mol. Its IUPAC name is 3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid
PubChem CID102670326
Molecular FormulaC13H15ClO2S
Molecular Weight270.78 g/mol
Exact Mass270.05
IUPAC Name3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSC2CCCC2)c(Cl)c1
InChIInChI=1S/C13H15ClO2S/c14-12-7-9(13(15)16)5-6-10(12)8-17-11-3-1-2-4-11/h5-7,11H,1-4,8H2,(H,15,16)
InChIKeyYDKBRQWHYKGXHV-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid
CID 55179254
3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid
CID 63115742
3-chloro-4-(cyclopentylsulfanylmethyl)aniline
CID 63115208
3-(cyclohexylsulfanylmethyl)benzoic acid
CID 28914135
3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid
CID 102670029
3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594028
3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid
CID 63514209
1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone
CID 55178866
3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 102670281
3-chloro-4-(ethylaminomethyl)benzoic acid
CID 117219883
3-chloro-4-[(3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 102670308
4-(2-cyclopentylsulfanylethyl)benzoic acid
CID 67025898

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid?
The IUPAC name of 3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid (CID 102670326) is 3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid?
The canonical SMILES for 3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(CSC2CCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid?
The InChIKey is YDKBRQWHYKGXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2S/c14-12-7-9(13(15)16)5-6-10(12)8-17-11-3-1-2-4-11/h5-7,11H,1-4,8H2,(H,15,16).
What are the key properties of 3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid?
3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid has a molecular weight of 270.78 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 102670326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).