3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid

C13H17ClO2S — CID 107760836

IUPAC3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid
SMILESCCC(C)CSCc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClO2S/c1-3-9(2)7-17-8-11-5-4-10(13(15)16)6-12(11)14/h4-6,9H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyAUKYOKOGMDUGAE-UHFFFAOYSA-N
MW272.80 g/mol
LogP4.32
Rot. Bonds6

About 3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid

3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid (PubChem CID 107760836) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is 3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid
PubChem CID107760836
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid
SMILESCCC(C)CSCc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClO2S/c1-3-9(2)7-17-8-11-5-4-10(13(15)16)6-12(11)14/h4-6,9H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyAUKYOKOGMDUGAE-UHFFFAOYSA-N
XLogP4.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid
CID 102670002
5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760822
1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone
CID 107752707
3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid
CID 106861575
3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 102670334
ethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate
CID 102666759
4-butyl-3-chlorobenzoic acid
CID 90111981
3-chloro-4-(ethylaminomethyl)benzoic acid
CID 117219883
4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid
CID 102669943
4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669914
3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid
CID 102670326

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid?
The IUPAC name of 3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid (CID 107760836) is 3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid?
The canonical SMILES for 3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid is CCC(C)CSCc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid?
The InChIKey is AUKYOKOGMDUGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-3-9(2)7-17-8-11-5-4-10(13(15)16)6-12(11)14/h4-6,9H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid?
3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid has a molecular weight of 272.80 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 107760836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).