2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine

C13H12ClNOS — CID 62046322

IUPAC2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine
SMILESCOc1cccc(SCc2ccnc(Cl)c2)c1
InChIInChI=1S/C13H12ClNOS/c1-16-11-3-2-4-12(8-11)17-9-10-5-6-15-13(14)7-10/h2-8H,9H2,1H3
InChIKeyKCSODRJFFPJPPI-UHFFFAOYSA-N
MW265.77 g/mol
LogP4.04
Rot. Bonds4

About 2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine

2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine (PubChem CID 62046322) has the molecular formula C13H12ClNOS and a molecular weight of 265.77 g/mol. Its IUPAC name is 2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine
PubChem CID62046322
Molecular FormulaC13H12ClNOS
Molecular Weight265.77 g/mol
Exact Mass265.03
IUPAC Name2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine
SMILESCOc1cccc(SCc2ccnc(Cl)c2)c1
InChIInChI=1S/C13H12ClNOS/c1-16-11-3-2-4-12(8-11)17-9-10-5-6-15-13(14)7-10/h2-8H,9H2,1H3
InChIKeyKCSODRJFFPJPPI-UHFFFAOYSA-N
XLogP4.04
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]methanamine
CID 63883446
2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline
CID 43350014
3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine
CID 55127840
4-[(4-tert-butylphenyl)sulfanylmethyl]-2-chloropyridine
CID 63537885
[2-methoxy-5-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanamine
CID 65338277
5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole
CID 141133590
1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene
CID 139340758
2-chloro-4-[(2-methylphenyl)sulfanylmethyl]pyridine
CID 62298564
4-[(2-bromo-4-methoxyphenoxy)methyl]-2-chloropyridine
CID 104704629
2-chloro-4-(pyridin-2-ylsulfanylmethyl)pyridine
CID 62046671
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
4-bromo-2-chloro-1-[(3-methoxyphenyl)sulfanylmethyl]benzene
CID 113471418

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine?
The IUPAC name of 2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine (CID 62046322) is 2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine.
What is the SMILES notation for 2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine?
The canonical SMILES for 2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine is COc1cccc(SCc2ccnc(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine?
The InChIKey is KCSODRJFFPJPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNOS/c1-16-11-3-2-4-12(8-11)17-9-10-5-6-15-13(14)7-10/h2-8H,9H2,1H3.
What are the key properties of 2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine?
2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine has a molecular weight of 265.77 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine is sourced from PubChem (CID 62046322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).