3,6-dichloro-2-[(4-chlorophenyl)sulfanylmethyl]pyridine

C12H8Cl3NS — CID 63536871

IUPAC3,6-dichloro-2-[(4-chlorophenyl)sulfanylmethyl]pyridine
SMILESClc1ccc(SCc2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C12H8Cl3NS/c13-8-1-3-9(4-2-8)17-7-11-10(14)5-6-12(15)16-11/h1-6H,7H2
InChIKeyKCIAGJJEIMEGCZ-UHFFFAOYSA-N
MW304.63 g/mol
LogP5.33
Rot. Bonds3

About 3,6-dichloro-2-[(4-chlorophenyl)sulfanylmethyl]pyridine

3,6-dichloro-2-[(4-chlorophenyl)sulfanylmethyl]pyridine (PubChem CID 63536871) has the molecular formula C12H8Cl3NS and a molecular weight of 304.63 g/mol. Its IUPAC name is 3,6-dichloro-2-[(4-chlorophenyl)sulfanylmethyl]pyridine.

Molecular Properties

Compound Name3,6-dichloro-2-[(4-chlorophenyl)sulfanylmethyl]pyridine
PubChem CID63536871
Molecular FormulaC12H8Cl3NS
Molecular Weight304.63 g/mol
Exact Mass302.94
IUPAC Name3,6-dichloro-2-[(4-chlorophenyl)sulfanylmethyl]pyridine
SMILESClc1ccc(SCc2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C12H8Cl3NS/c13-8-1-3-9(4-2-8)17-7-11-10(14)5-6-12(15)16-11/h1-6H,7H2
InChIKeyKCIAGJJEIMEGCZ-UHFFFAOYSA-N
XLogP5.33
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.63
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-[(4-chlorophenyl)sulfanylmethyl]pyridine?
The IUPAC name of 3,6-dichloro-2-[(4-chlorophenyl)sulfanylmethyl]pyridine (CID 63536871) is 3,6-dichloro-2-[(4-chlorophenyl)sulfanylmethyl]pyridine.
What is the SMILES notation for 3,6-dichloro-2-[(4-chlorophenyl)sulfanylmethyl]pyridine?
The canonical SMILES for 3,6-dichloro-2-[(4-chlorophenyl)sulfanylmethyl]pyridine is Clc1ccc(SCc2nc(Cl)ccc2Cl)cc1.
What is the InChIKey of 3,6-dichloro-2-[(4-chlorophenyl)sulfanylmethyl]pyridine?
The InChIKey is KCIAGJJEIMEGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3NS/c13-8-1-3-9(4-2-8)17-7-11-10(14)5-6-12(15)16-11/h1-6H,7H2.
What are the key properties of 3,6-dichloro-2-[(4-chlorophenyl)sulfanylmethyl]pyridine?
3,6-dichloro-2-[(4-chlorophenyl)sulfanylmethyl]pyridine has a molecular weight of 304.63 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[(4-chlorophenyl)sulfanylmethyl]pyridine is sourced from PubChem (CID 63536871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).