2-(chloromethyl)-5-(2-phenylsulfanylethoxy)pyridine

C14H14ClNOS — CID 79799835

IUPAC2-(chloromethyl)-5-(2-phenylsulfanylethoxy)pyridine
SMILESClCc1ccc(OCCSc2ccccc2)cn1
InChIInChI=1S/C14H14ClNOS/c15-10-12-6-7-13(11-16-12)17-8-9-18-14-4-2-1-3-5-14/h1-7,11H,8-10H2
InChIKeyJIWYVZJVRQZDIP-UHFFFAOYSA-N
MW279.79 g/mol
LogP3.99
Rot. Bonds6

About 2-(chloromethyl)-5-(2-phenylsulfanylethoxy)pyridine

2-(chloromethyl)-5-(2-phenylsulfanylethoxy)pyridine (PubChem CID 79799835) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2-phenylsulfanylethoxy)pyridine.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2-phenylsulfanylethoxy)pyridine
PubChem CID79799835
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name2-(chloromethyl)-5-(2-phenylsulfanylethoxy)pyridine
SMILESClCc1ccc(OCCSc2ccccc2)cn1
InChIInChI=1S/C14H14ClNOS/c15-10-12-6-7-13(11-16-12)17-8-9-18-14-4-2-1-3-5-14/h1-7,11H,8-10H2
InChIKeyJIWYVZJVRQZDIP-UHFFFAOYSA-N
XLogP3.99
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(2-phenylsulfanylethoxy)pyridine?
The IUPAC name of 2-(chloromethyl)-5-(2-phenylsulfanylethoxy)pyridine (CID 79799835) is 2-(chloromethyl)-5-(2-phenylsulfanylethoxy)pyridine.
What is the SMILES notation for 2-(chloromethyl)-5-(2-phenylsulfanylethoxy)pyridine?
The canonical SMILES for 2-(chloromethyl)-5-(2-phenylsulfanylethoxy)pyridine is ClCc1ccc(OCCSc2ccccc2)cn1.
What is the InChIKey of 2-(chloromethyl)-5-(2-phenylsulfanylethoxy)pyridine?
The InChIKey is JIWYVZJVRQZDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c15-10-12-6-7-13(11-16-12)17-8-9-18-14-4-2-1-3-5-14/h1-7,11H,8-10H2.
What are the key properties of 2-(chloromethyl)-5-(2-phenylsulfanylethoxy)pyridine?
2-(chloromethyl)-5-(2-phenylsulfanylethoxy)pyridine has a molecular weight of 279.79 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(2-phenylsulfanylethoxy)pyridine is sourced from PubChem (CID 79799835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).