2-butylsulfanyl-4-chlorobenzoic acid

C11H13ClO2S — CID 63083046

IUPAC2-butylsulfanyl-4-chlorobenzoic acid
SMILESCCCCSc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C11H13ClO2S/c1-2-3-6-15-10-7-8(12)4-5-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyCDFLNPBYDQCOHO-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.93
Rot. Bonds5

About 2-butylsulfanyl-4-chlorobenzoic acid

2-butylsulfanyl-4-chlorobenzoic acid (PubChem CID 63083046) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is 2-butylsulfanyl-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-butylsulfanyl-4-chlorobenzoic acid
PubChem CID63083046
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Name2-butylsulfanyl-4-chlorobenzoic acid
SMILESCCCCSc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C11H13ClO2S/c1-2-3-6-15-10-7-8(12)4-5-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyCDFLNPBYDQCOHO-UHFFFAOYSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-butylsulfanylbenzoic acid
CID 114896235
2-bromo-4-butylsulfanyl-3-fluorobenzoic acid
CID 107540838
4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid
CID 115381789
2-(2-butylsulfanyl-5-chlorophenyl)ethanamine
CID 114866234
4-chloro-2-[methyl(pentyl)amino]benzoic acid
CID 63513449
4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462
3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735
4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495939
4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid
CID 120684450
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid
CID 120684484
dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
CID 67782643

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-chlorobenzoic acid?
The IUPAC name of 2-butylsulfanyl-4-chlorobenzoic acid (CID 63083046) is 2-butylsulfanyl-4-chlorobenzoic acid.
What is the SMILES notation for 2-butylsulfanyl-4-chlorobenzoic acid?
The canonical SMILES for 2-butylsulfanyl-4-chlorobenzoic acid is CCCCSc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 2-butylsulfanyl-4-chlorobenzoic acid?
The InChIKey is CDFLNPBYDQCOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-2-3-6-15-10-7-8(12)4-5-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14).
What are the key properties of 2-butylsulfanyl-4-chlorobenzoic acid?
2-butylsulfanyl-4-chlorobenzoic acid has a molecular weight of 244.74 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-chlorobenzoic acid is sourced from PubChem (CID 63083046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).