2-chloro-4-[(2-methylphenyl)sulfanylmethyl]pyridine

C13H12ClNS — CID 62298564

IUPAC2-chloro-4-[(2-methylphenyl)sulfanylmethyl]pyridine
SMILESCc1ccccc1SCc1ccnc(Cl)c1
InChIInChI=1S/C13H12ClNS/c1-10-4-2-3-5-12(10)16-9-11-6-7-15-13(14)8-11/h2-8H,9H2,1H3
InChIKeyKXACSWFXFLSBOY-UHFFFAOYSA-N
MW249.77 g/mol
LogP4.34
Rot. Bonds3

About 2-chloro-4-[(2-methylphenyl)sulfanylmethyl]pyridine

2-chloro-4-[(2-methylphenyl)sulfanylmethyl]pyridine (PubChem CID 62298564) has the molecular formula C13H12ClNS and a molecular weight of 249.77 g/mol. Its IUPAC name is 2-chloro-4-[(2-methylphenyl)sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-chloro-4-[(2-methylphenyl)sulfanylmethyl]pyridine
PubChem CID62298564
Molecular FormulaC13H12ClNS
Molecular Weight249.77 g/mol
Exact Mass249.04
IUPAC Name2-chloro-4-[(2-methylphenyl)sulfanylmethyl]pyridine
SMILESCc1ccccc1SCc1ccnc(Cl)c1
InChIInChI=1S/C13H12ClNS/c1-10-4-2-3-5-12(10)16-9-11-6-7-15-13(14)8-11/h2-8H,9H2,1H3
InChIKeyKXACSWFXFLSBOY-UHFFFAOYSA-N
XLogP4.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.77
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(2-fluorophenyl)sulfanylmethyl]pyridine
CID 62046668
1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4176752
2-chloro-4-(pyridin-2-ylsulfanylmethyl)pyridine
CID 62046671
4-[(2-methylphenyl)sulfanylmethyl]pyridine-2-carboximidamide
CID 63881838
2-chloro-4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine
CID 62045799
2-chloro-4-[(2,5-difluorophenyl)sulfanylmethyl]pyridine
CID 62045800
4-[(4-tert-butylphenyl)sulfanylmethyl]-2-chloropyridine
CID 63537885
2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine
CID 62046322
4-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyridin-2-amine
CID 55076302
3,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]pyridine
CID 62884951
4-chloro-6-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine
CID 66094645
1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4991582

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methylphenyl)sulfanylmethyl]pyridine?
The IUPAC name of 2-chloro-4-[(2-methylphenyl)sulfanylmethyl]pyridine (CID 62298564) is 2-chloro-4-[(2-methylphenyl)sulfanylmethyl]pyridine.
What is the SMILES notation for 2-chloro-4-[(2-methylphenyl)sulfanylmethyl]pyridine?
The canonical SMILES for 2-chloro-4-[(2-methylphenyl)sulfanylmethyl]pyridine is Cc1ccccc1SCc1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-methylphenyl)sulfanylmethyl]pyridine?
The InChIKey is KXACSWFXFLSBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNS/c1-10-4-2-3-5-12(10)16-9-11-6-7-15-13(14)8-11/h2-8H,9H2,1H3.
What are the key properties of 2-chloro-4-[(2-methylphenyl)sulfanylmethyl]pyridine?
2-chloro-4-[(2-methylphenyl)sulfanylmethyl]pyridine has a molecular weight of 249.77 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-methylphenyl)sulfanylmethyl]pyridine is sourced from PubChem (CID 62298564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).