3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile

C8H7ClN2S — CID 143518449

IUPAC3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile
SMILESCC(S)c1cnc(C#N)c(Cl)c1
InChIInChI=1S/C8H7ClN2S/c1-5(12)6-2-7(9)8(3-10)11-4-6/h2,4-5,12H,1H3
InChIKeyZPJFZWYTJQINEU-UHFFFAOYSA-N
MW198.68 g/mol
LogP2.60
Rot. Bonds1

About 3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile

3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile (PubChem CID 143518449) has the molecular formula C8H7ClN2S and a molecular weight of 198.68 g/mol. Its IUPAC name is 3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile
PubChem CID143518449
Molecular FormulaC8H7ClN2S
Molecular Weight198.68 g/mol
Exact Mass198.00
IUPAC Name3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile
SMILESCC(S)c1cnc(C#N)c(Cl)c1
InChIInChI=1S/C8H7ClN2S/c1-5(12)6-2-7(9)8(3-10)11-4-6/h2,4-5,12H,1H3
InChIKeyZPJFZWYTJQINEU-UHFFFAOYSA-N
XLogP2.60
TPSA36.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.68
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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3-chloro-5-prop-1-enylpyridine-2-carbonitrile
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ethane;3-fluoro-5-propan-2-ylpyridine-2-carbonitrile
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3-chloro-5-(2-phenylethenyl)pyridine-2-carbonitrile
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ethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 177335328
1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile
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5-chloro-6-ethynylpyridine-3-carbonitrile
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3-bromo-5-(1-phenylethyl)pyridine-2-carbonitrile
CID 70498099
3-chloro-5-[(E)-3-methoxyprop-1-enyl]pyridine-2-carbonitrile;3,5-dichloropyridine-2-carbonitrile
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5-(3,4-dichlorophenyl)-3-fluoropyridine-2-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile?
The IUPAC name of 3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile (CID 143518449) is 3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile is CC(S)c1cnc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile?
The InChIKey is ZPJFZWYTJQINEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2S/c1-5(12)6-2-7(9)8(3-10)11-4-6/h2,4-5,12H,1H3.
What are the key properties of 3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile?
3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile has a molecular weight of 198.68 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 143518449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).