2-(2-chloroethylsulfanyl)-6-ethoxypyridine

C9H12ClNOS — CID 63591488

IUPAC2-(2-chloroethylsulfanyl)-6-ethoxypyridine
SMILESCCOc1cccc(SCCCl)n1
InChIInChI=1S/C9H12ClNOS/c1-2-12-8-4-3-5-9(11-8)13-7-6-10/h3-5H,2,6-7H2,1H3
InChIKeyULHIQAOVPZJZGZ-UHFFFAOYSA-N
MW217.72 g/mol
LogP2.81
Rot. Bonds5

About 2-(2-chloroethylsulfanyl)-6-ethoxypyridine

2-(2-chloroethylsulfanyl)-6-ethoxypyridine (PubChem CID 63591488) has the molecular formula C9H12ClNOS and a molecular weight of 217.72 g/mol. Its IUPAC name is 2-(2-chloroethylsulfanyl)-6-ethoxypyridine.

Molecular Properties

Compound Name2-(2-chloroethylsulfanyl)-6-ethoxypyridine
PubChem CID63591488
Molecular FormulaC9H12ClNOS
Molecular Weight217.72 g/mol
Exact Mass217.03
IUPAC Name2-(2-chloroethylsulfanyl)-6-ethoxypyridine
SMILESCCOc1cccc(SCCCl)n1
InChIInChI=1S/C9H12ClNOS/c1-2-12-8-4-3-5-9(11-8)13-7-6-10/h3-5H,2,6-7H2,1H3
InChIKeyULHIQAOVPZJZGZ-UHFFFAOYSA-N
XLogP2.81
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethylsulfanyl)-6-ethoxypyridine?
The IUPAC name of 2-(2-chloroethylsulfanyl)-6-ethoxypyridine (CID 63591488) is 2-(2-chloroethylsulfanyl)-6-ethoxypyridine.
What is the SMILES notation for 2-(2-chloroethylsulfanyl)-6-ethoxypyridine?
The canonical SMILES for 2-(2-chloroethylsulfanyl)-6-ethoxypyridine is CCOc1cccc(SCCCl)n1.
What is the InChIKey of 2-(2-chloroethylsulfanyl)-6-ethoxypyridine?
The InChIKey is ULHIQAOVPZJZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNOS/c1-2-12-8-4-3-5-9(11-8)13-7-6-10/h3-5H,2,6-7H2,1H3.
What are the key properties of 2-(2-chloroethylsulfanyl)-6-ethoxypyridine?
2-(2-chloroethylsulfanyl)-6-ethoxypyridine has a molecular weight of 217.72 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylsulfanyl)-6-ethoxypyridine is sourced from PubChem (CID 63591488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).