6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid

C8H8ClNO2S — CID 63380230

IUPAC6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid
SMILESCCSc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C8H8ClNO2S/c1-2-13-7-5(8(11)12)3-4-6(9)10-7/h3-4H,2H2,1H3,(H,11,12)
InChIKeyIMTAVRSBZXEODN-UHFFFAOYSA-N
MW217.68 g/mol
LogP2.55
Rot. Bonds3

About 6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid

6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid (PubChem CID 63380230) has the molecular formula C8H8ClNO2S and a molecular weight of 217.68 g/mol. Its IUPAC name is 6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid
PubChem CID63380230
Molecular FormulaC8H8ClNO2S
Molecular Weight217.68 g/mol
Exact Mass217.00
IUPAC Name6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid
SMILESCCSc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C8H8ClNO2S/c1-2-13-7-5(8(11)12)3-4-6(9)10-7/h3-4H,2H2,1H3,(H,11,12)
InChIKeyIMTAVRSBZXEODN-UHFFFAOYSA-N
XLogP2.55
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 52.55
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

6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid
CID 55184363
6-chloro-2-phenylsulfanylpyridine-3-carboxylic acid
CID 63379834
N-(2-adamantyl)-6-chloro-2-ethylsulfanylpyridine-3-carboxamide;ethanethiol
CID 161195757
2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid
CID 63537878
6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 63379837
6-chloro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 63379996
lithium;2-amino-6-chloropyridine-3-carboxylic acid;hydride
CID 173014612
2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid
CID 15732980
4-chloro-3-ethylsulfanyl-2-methylbenzoic acid
CID 66739177
2-[(2-amino-2-oxoethyl)-ethylamino]-6-chloropyridine-3-carboxylic acid
CID 103102785
(6-chloro-3-ethylsulfanyl-2-pyridinyl)-sulfanylcarbamic acid
CID 174984717
6-chloro-2-[methyl(pentyl)amino]pyridine-3-carboxylic acid
CID 63380325

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid (CID 63380230) is 6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid is CCSc1nc(Cl)ccc1C(=O)O.
What is the InChIKey of 6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid?
The InChIKey is IMTAVRSBZXEODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2S/c1-2-13-7-5(8(11)12)3-4-6(9)10-7/h3-4H,2H2,1H3,(H,11,12).
What are the key properties of 6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid?
6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid has a molecular weight of 217.68 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 63380230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).