2-[(3,4-dichlorophenyl)sulfanylmethyl]pyridine;hydrochloride

C12H10Cl3NS — CID 12760220

IUPAC2-[(3,4-dichlorophenyl)sulfanylmethyl]pyridine;hydrochloride
SMILESCl.Clc1ccc(SCc2ccccn2)cc1Cl
InChIInChI=1S/C12H9Cl2NS.ClH/c13-11-5-4-10(7-12(11)14)16-8-9-3-1-2-6-15-9;/h1-7H,8H2;1H
InChIKeyKFKIONHZAMVVSZ-UHFFFAOYSA-N
MW306.65 g/mol
LogP5.10
Rot. Bonds3

About 2-[(3,4-dichlorophenyl)sulfanylmethyl]pyridine;hydrochloride

2-[(3,4-dichlorophenyl)sulfanylmethyl]pyridine;hydrochloride (PubChem CID 12760220) has the molecular formula C12H10Cl3NS and a molecular weight of 306.65 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)sulfanylmethyl]pyridine;hydrochloride.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)sulfanylmethyl]pyridine;hydrochloride
PubChem CID12760220
Molecular FormulaC12H10Cl3NS
Molecular Weight306.65 g/mol
Exact Mass304.96
IUPAC Name2-[(3,4-dichlorophenyl)sulfanylmethyl]pyridine;hydrochloride
SMILESCl.Clc1ccc(SCc2ccccn2)cc1Cl
InChIInChI=1S/C12H9Cl2NS.ClH/c13-11-5-4-10(7-12(11)14)16-8-9-3-1-2-6-15-9;/h1-7H,8H2;1H
InChIKeyKFKIONHZAMVVSZ-UHFFFAOYSA-N
XLogP5.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.65
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)sulfanylmethyl]pyridine;hydrochloride?
The IUPAC name of 2-[(3,4-dichlorophenyl)sulfanylmethyl]pyridine;hydrochloride (CID 12760220) is 2-[(3,4-dichlorophenyl)sulfanylmethyl]pyridine;hydrochloride.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)sulfanylmethyl]pyridine;hydrochloride?
The canonical SMILES for 2-[(3,4-dichlorophenyl)sulfanylmethyl]pyridine;hydrochloride is Cl.Clc1ccc(SCc2ccccn2)cc1Cl.
What is the InChIKey of 2-[(3,4-dichlorophenyl)sulfanylmethyl]pyridine;hydrochloride?
The InChIKey is KFKIONHZAMVVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NS.ClH/c13-11-5-4-10(7-12(11)14)16-8-9-3-1-2-6-15-9;/h1-7H,8H2;1H.
What are the key properties of 2-[(3,4-dichlorophenyl)sulfanylmethyl]pyridine;hydrochloride?
2-[(3,4-dichlorophenyl)sulfanylmethyl]pyridine;hydrochloride has a molecular weight of 306.65 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)sulfanylmethyl]pyridine;hydrochloride is sourced from PubChem (CID 12760220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).