2-chloro-6-(2-methylpropylsulfanyl)pyridine-4-carboxylic acid

C10H12ClNO2S — CID 43166634

IUPAC2-chloro-6-(2-methylpropylsulfanyl)pyridine-4-carboxylic acid
SMILESCC(C)CSc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C10H12ClNO2S/c1-6(2)5-15-9-4-7(10(13)14)3-8(11)12-9/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyAYWVQGPJNZGIPR-UHFFFAOYSA-N
MW245.73 g/mol
LogP3.18
Rot. Bonds4

About 2-chloro-6-(2-methylpropylsulfanyl)pyridine-4-carboxylic acid

2-chloro-6-(2-methylpropylsulfanyl)pyridine-4-carboxylic acid (PubChem CID 43166634) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is 2-chloro-6-(2-methylpropylsulfanyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(2-methylpropylsulfanyl)pyridine-4-carboxylic acid
PubChem CID43166634
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name2-chloro-6-(2-methylpropylsulfanyl)pyridine-4-carboxylic acid
SMILESCC(C)CSc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C10H12ClNO2S/c1-6(2)5-15-9-4-7(10(13)14)3-8(11)12-9/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyAYWVQGPJNZGIPR-UHFFFAOYSA-N
XLogP3.18
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid
CID 107747359
2,6-dichloropyridine-4-carboxylic acid;iron
CID 174504494
2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid
CID 43166621
2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
CID 104602659
2-chloro-6-[2-methylpropyl(propan-2-yl)amino]pyridine-4-carboxylic acid
CID 55000783
2-chloro-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 43166625
2-(butan-2-ylamino)-6-chloropyridine-4-carboxylic acid
CID 21430349
2-chloro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 62253629
2-chloro-6-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid
CID 79326598
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
2-chloro-6-(4,4,4-trifluorobutan-2-ylamino)pyridine-4-carboxylic acid
CID 114131107
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-methylpropylsulfanyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-(2-methylpropylsulfanyl)pyridine-4-carboxylic acid (CID 43166634) is 2-chloro-6-(2-methylpropylsulfanyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(2-methylpropylsulfanyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-(2-methylpropylsulfanyl)pyridine-4-carboxylic acid is CC(C)CSc1cc(C(=O)O)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-(2-methylpropylsulfanyl)pyridine-4-carboxylic acid?
The InChIKey is AYWVQGPJNZGIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-6(2)5-15-9-4-7(10(13)14)3-8(11)12-9/h3-4,6H,5H2,1-2H3,(H,13,14).
What are the key properties of 2-chloro-6-(2-methylpropylsulfanyl)pyridine-4-carboxylic acid?
2-chloro-6-(2-methylpropylsulfanyl)pyridine-4-carboxylic acid has a molecular weight of 245.73 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-methylpropylsulfanyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 43166634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).