3,6-dichloro-2-(cyclopentylmethylsulfanylmethyl)pyridine

C12H15Cl2NS — CID 63537715

IUPAC3,6-dichloro-2-(cyclopentylmethylsulfanylmethyl)pyridine
SMILESClc1ccc(Cl)c(CSCC2CCCC2)n1
InChIInChI=1S/C12H15Cl2NS/c13-10-5-6-12(14)15-11(10)8-16-7-9-3-1-2-4-9/h5-6,9H,1-4,7-8H2
InChIKeyQMECWKNGRKJNAG-UHFFFAOYSA-N
MW276.23 g/mol
LogP4.81
Rot. Bonds4

About 3,6-dichloro-2-(cyclopentylmethylsulfanylmethyl)pyridine

3,6-dichloro-2-(cyclopentylmethylsulfanylmethyl)pyridine (PubChem CID 63537715) has the molecular formula C12H15Cl2NS and a molecular weight of 276.23 g/mol. Its IUPAC name is 3,6-dichloro-2-(cyclopentylmethylsulfanylmethyl)pyridine.

Molecular Properties

Compound Name3,6-dichloro-2-(cyclopentylmethylsulfanylmethyl)pyridine
PubChem CID63537715
Molecular FormulaC12H15Cl2NS
Molecular Weight276.23 g/mol
Exact Mass275.03
IUPAC Name3,6-dichloro-2-(cyclopentylmethylsulfanylmethyl)pyridine
SMILESClc1ccc(Cl)c(CSCC2CCCC2)n1
InChIInChI=1S/C12H15Cl2NS/c13-10-5-6-12(14)15-11(10)8-16-7-9-3-1-2-4-9/h5-6,9H,1-4,7-8H2
InChIKeyQMECWKNGRKJNAG-UHFFFAOYSA-N
XLogP4.81
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 54.81
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-(cyclopentylmethylsulfanylmethyl)pyridine?
The IUPAC name of 3,6-dichloro-2-(cyclopentylmethylsulfanylmethyl)pyridine (CID 63537715) is 3,6-dichloro-2-(cyclopentylmethylsulfanylmethyl)pyridine.
What is the SMILES notation for 3,6-dichloro-2-(cyclopentylmethylsulfanylmethyl)pyridine?
The canonical SMILES for 3,6-dichloro-2-(cyclopentylmethylsulfanylmethyl)pyridine is Clc1ccc(Cl)c(CSCC2CCCC2)n1.
What is the InChIKey of 3,6-dichloro-2-(cyclopentylmethylsulfanylmethyl)pyridine?
The InChIKey is QMECWKNGRKJNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NS/c13-10-5-6-12(14)15-11(10)8-16-7-9-3-1-2-4-9/h5-6,9H,1-4,7-8H2.
What are the key properties of 3,6-dichloro-2-(cyclopentylmethylsulfanylmethyl)pyridine?
3,6-dichloro-2-(cyclopentylmethylsulfanylmethyl)pyridine has a molecular weight of 276.23 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-(cyclopentylmethylsulfanylmethyl)pyridine is sourced from PubChem (CID 63537715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).