2-chloro-4-(2-methylpropylsulfanyl)benzoic acid

C11H13ClO2S — CID 62944925

IUPAC2-chloro-4-(2-methylpropylsulfanyl)benzoic acid
SMILESCC(C)CSc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H13ClO2S/c1-7(2)6-15-8-3-4-9(11(13)14)10(12)5-8/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyYMJXDQBISCTTJU-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.79
Rot. Bonds4

About 2-chloro-4-(2-methylpropylsulfanyl)benzoic acid

2-chloro-4-(2-methylpropylsulfanyl)benzoic acid (PubChem CID 62944925) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is 2-chloro-4-(2-methylpropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(2-methylpropylsulfanyl)benzoic acid
PubChem CID62944925
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Name2-chloro-4-(2-methylpropylsulfanyl)benzoic acid
SMILESCC(C)CSc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H13ClO2S/c1-7(2)6-15-8-3-4-9(11(13)14)10(12)5-8/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyYMJXDQBISCTTJU-UHFFFAOYSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid
CID 66877875
4-tert-butylsulfanyl-2-chlorobenzoic acid
CID 62944763
2-chloro-4-hydroxysulfanylbenzoic acid
CID 145483656
1-[2-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanone
CID 107750492
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
methyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate
CID 22666465
2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid
CID 67457593
2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 91879664
6-methyl-2-(2-methylpropylsulfanyl)pyridine-3-carboxylic acid
CID 62701108
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid
CID 104501169
2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid
CID 107782660

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylpropylsulfanyl)benzoic acid?
The IUPAC name of 2-chloro-4-(2-methylpropylsulfanyl)benzoic acid (CID 62944925) is 2-chloro-4-(2-methylpropylsulfanyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(2-methylpropylsulfanyl)benzoic acid?
The canonical SMILES for 2-chloro-4-(2-methylpropylsulfanyl)benzoic acid is CC(C)CSc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-methylpropylsulfanyl)benzoic acid?
The InChIKey is YMJXDQBISCTTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-7(2)6-15-8-3-4-9(11(13)14)10(12)5-8/h3-5,7H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-chloro-4-(2-methylpropylsulfanyl)benzoic acid?
2-chloro-4-(2-methylpropylsulfanyl)benzoic acid has a molecular weight of 244.74 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylpropylsulfanyl)benzoic acid is sourced from PubChem (CID 62944925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).