3,6-dichloro-2-(propan-2-ylsulfanylmethyl)pyridine

C9H11Cl2NS — CID 62885812

IUPAC3,6-dichloro-2-(propan-2-ylsulfanylmethyl)pyridine
SMILESCC(C)SCc1nc(Cl)ccc1Cl
InChIInChI=1S/C9H11Cl2NS/c1-6(2)13-5-8-7(10)3-4-9(11)12-8/h3-4,6H,5H2,1-2H3
InChIKeyKTAHEAWYIZHQGG-UHFFFAOYSA-N
MW236.17 g/mol
LogP4.03
Rot. Bonds3

About 3,6-dichloro-2-(propan-2-ylsulfanylmethyl)pyridine

3,6-dichloro-2-(propan-2-ylsulfanylmethyl)pyridine (PubChem CID 62885812) has the molecular formula C9H11Cl2NS and a molecular weight of 236.17 g/mol. Its IUPAC name is 3,6-dichloro-2-(propan-2-ylsulfanylmethyl)pyridine.

Molecular Properties

Compound Name3,6-dichloro-2-(propan-2-ylsulfanylmethyl)pyridine
PubChem CID62885812
Molecular FormulaC9H11Cl2NS
Molecular Weight236.17 g/mol
Exact Mass235.00
IUPAC Name3,6-dichloro-2-(propan-2-ylsulfanylmethyl)pyridine
SMILESCC(C)SCc1nc(Cl)ccc1Cl
InChIInChI=1S/C9H11Cl2NS/c1-6(2)13-5-8-7(10)3-4-9(11)12-8/h3-4,6H,5H2,1-2H3
InChIKeyKTAHEAWYIZHQGG-UHFFFAOYSA-N
XLogP4.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.17
LogP ≤ 54.03
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-(propan-2-ylsulfanylmethyl)pyridine?
The IUPAC name of 3,6-dichloro-2-(propan-2-ylsulfanylmethyl)pyridine (CID 62885812) is 3,6-dichloro-2-(propan-2-ylsulfanylmethyl)pyridine.
What is the SMILES notation for 3,6-dichloro-2-(propan-2-ylsulfanylmethyl)pyridine?
The canonical SMILES for 3,6-dichloro-2-(propan-2-ylsulfanylmethyl)pyridine is CC(C)SCc1nc(Cl)ccc1Cl.
What is the InChIKey of 3,6-dichloro-2-(propan-2-ylsulfanylmethyl)pyridine?
The InChIKey is KTAHEAWYIZHQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NS/c1-6(2)13-5-8-7(10)3-4-9(11)12-8/h3-4,6H,5H2,1-2H3.
What are the key properties of 3,6-dichloro-2-(propan-2-ylsulfanylmethyl)pyridine?
3,6-dichloro-2-(propan-2-ylsulfanylmethyl)pyridine has a molecular weight of 236.17 g/mol, XLogP of 4.03, 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-(propan-2-ylsulfanylmethyl)pyridine is sourced from PubChem (CID 62885812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).