2-[(3-methoxyphenyl)sulfanylmethyl]pyridine;hydrochloride

C13H14ClNOS — CID 13058715

IUPAC2-[(3-methoxyphenyl)sulfanylmethyl]pyridine;hydrochloride
SMILESCOc1cccc(SCc2ccccn2)c1.Cl
InChIInChI=1S/C13H13NOS.ClH/c1-15-12-6-4-7-13(9-12)16-10-11-5-2-3-8-14-11;/h2-9H,10H2,1H3;1H
InChIKeyLUVWWSNYPOFJHP-UHFFFAOYSA-N
MW267.78 g/mol
LogP3.80
Rot. Bonds4

About 2-[(3-methoxyphenyl)sulfanylmethyl]pyridine;hydrochloride

2-[(3-methoxyphenyl)sulfanylmethyl]pyridine;hydrochloride (PubChem CID 13058715) has the molecular formula C13H14ClNOS and a molecular weight of 267.78 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)sulfanylmethyl]pyridine;hydrochloride.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)sulfanylmethyl]pyridine;hydrochloride
PubChem CID13058715
Molecular FormulaC13H14ClNOS
Molecular Weight267.78 g/mol
Exact Mass267.05
IUPAC Name2-[(3-methoxyphenyl)sulfanylmethyl]pyridine;hydrochloride
SMILESCOc1cccc(SCc2ccccn2)c1.Cl
InChIInChI=1S/C13H13NOS.ClH/c1-15-12-6-4-7-13(9-12)16-10-11-5-2-3-8-14-11;/h2-9H,10H2,1H3;1H
InChIKeyLUVWWSNYPOFJHP-UHFFFAOYSA-N
XLogP3.80
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)sulfanylmethyl]pyridine;hydrochloride?
The IUPAC name of 2-[(3-methoxyphenyl)sulfanylmethyl]pyridine;hydrochloride (CID 13058715) is 2-[(3-methoxyphenyl)sulfanylmethyl]pyridine;hydrochloride.
What is the SMILES notation for 2-[(3-methoxyphenyl)sulfanylmethyl]pyridine;hydrochloride?
The canonical SMILES for 2-[(3-methoxyphenyl)sulfanylmethyl]pyridine;hydrochloride is COc1cccc(SCc2ccccn2)c1.Cl.
What is the InChIKey of 2-[(3-methoxyphenyl)sulfanylmethyl]pyridine;hydrochloride?
The InChIKey is LUVWWSNYPOFJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS.ClH/c1-15-12-6-4-7-13(9-12)16-10-11-5-2-3-8-14-11;/h2-9H,10H2,1H3;1H.
What are the key properties of 2-[(3-methoxyphenyl)sulfanylmethyl]pyridine;hydrochloride?
2-[(3-methoxyphenyl)sulfanylmethyl]pyridine;hydrochloride has a molecular weight of 267.78 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)sulfanylmethyl]pyridine;hydrochloride is sourced from PubChem (CID 13058715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).