2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine

C12H10ClNO2S2 — CID 63778848

IUPAC2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine
SMILESCS(=O)(=O)c1ccc(Sc2ccnc(Cl)c2)cc1
InChIInChI=1S/C12H10ClNO2S2/c1-18(15,16)11-4-2-9(3-5-11)17-10-6-7-14-12(13)8-10/h2-8H,1H3
InChIKeyKYOTZPCWNQKAAX-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.29
Rot. Bonds3

About 2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine

2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine (PubChem CID 63778848) has the molecular formula C12H10ClNO2S2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine.

Molecular Properties

Compound Name2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine
PubChem CID63778848
Molecular FormulaC12H10ClNO2S2
Molecular Weight299.80 g/mol
Exact Mass298.98
IUPAC Name2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine
SMILESCS(=O)(=O)c1ccc(Sc2ccnc(Cl)c2)cc1
InChIInChI=1S/C12H10ClNO2S2/c1-18(15,16)11-4-2-9(3-5-11)17-10-6-7-14-12(13)8-10/h2-8H,1H3
InChIKeyKYOTZPCWNQKAAX-UHFFFAOYSA-N
XLogP3.29
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine
CID 55175211
4-chloro-2-methylsulfanyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidine
CID 80545818
2-chloro-4-(2-methylsulfonylethylsulfanyl)pyridine
CID 63778851
2-[(2-chloro-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine
CID 63779015
[4-(4-methylsulfonylphenyl)sulfanylphenyl]methanamine
CID 63237915
[4-(4-methylsulfonylphenyl)sulfanylphenyl]methanol
CID 63836085
4-fluoro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine
CID 113305742
3-(4-methylsulfonylphenyl)sulfanylpyrazine-2-carbonitrile
CID 55139243
4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene
CID 133324014
2-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]pyridine-4-carboxamide
CID 51257751
(1R)-1-[4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
CID 78939076
2-[2-methyl-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
CID 63818208

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine?
The IUPAC name of 2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine (CID 63778848) is 2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine.
What is the SMILES notation for 2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine?
The canonical SMILES for 2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine is CS(=O)(=O)c1ccc(Sc2ccnc(Cl)c2)cc1.
What is the InChIKey of 2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine?
The InChIKey is KYOTZPCWNQKAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S2/c1-18(15,16)11-4-2-9(3-5-11)17-10-6-7-14-12(13)8-10/h2-8H,1H3.
What are the key properties of 2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine?
2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine has a molecular weight of 299.80 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine is sourced from PubChem (CID 63778848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).