2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid

C10H12ClNO2S — CID 114920088

IUPAC2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid
SMILESCCC(C)Sc1cc(C(=O)O)c(Cl)cn1
InChIInChI=1S/C10H12ClNO2S/c1-3-6(2)15-9-4-7(10(13)14)8(11)5-12-9/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyZTFMJCIFLZSXDH-UHFFFAOYSA-N
MW245.73 g/mol
LogP3.32
Rot. Bonds4

About 2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid

2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid (PubChem CID 114920088) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid
PubChem CID114920088
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid
SMILESCCC(C)Sc1cc(C(=O)O)c(Cl)cn1
InChIInChI=1S/C10H12ClNO2S/c1-3-6(2)15-9-4-7(10(13)14)8(11)5-12-9/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyZTFMJCIFLZSXDH-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 114920159
5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
CID 114920125
5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
CID 114920107
5-chloro-2-(2-methylfuran-3-yl)sulfanylpyridine-4-carboxylic acid
CID 107779233
5-chloro-2-(1-methylsulfanylpropan-2-ylamino)pyridine-4-carboxylic acid
CID 114919973
5-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
CID 114920118
5-butan-2-ylsulfanylpyridine-2-carboxylic acid
CID 115491202
5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 137013138
5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid
CID 114919676
5-chloro-2-[(3-methyl-2-propan-2-ylbutyl)amino]pyridine-4-carboxylic acid
CID 102906562
5-chloro-2-(1-phenylpropylamino)pyridine-4-carboxylic acid
CID 114919545
5-chloro-2-(1-methoxybutan-2-ylamino)pyridine-4-carboxylic acid
CID 114919705

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid?
The IUPAC name of 2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid (CID 114920088) is 2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid.
What is the SMILES notation for 2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid?
The canonical SMILES for 2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid is CCC(C)Sc1cc(C(=O)O)c(Cl)cn1.
What is the InChIKey of 2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid?
The InChIKey is ZTFMJCIFLZSXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-3-6(2)15-9-4-7(10(13)14)8(11)5-12-9/h4-6H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid?
2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid has a molecular weight of 245.73 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid is sourced from PubChem (CID 114920088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).