2-[(4-bromophenyl)sulfanylmethyl]-3-methoxypyridine;hydrochloride

C13H13BrClNOS — CID 13058719

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-3-methoxypyridine;hydrochloride
SMILESCOc1cccnc1CSc1ccc(Br)cc1.Cl
InChIInChI=1S/C13H12BrNOS.ClH/c1-16-13-3-2-8-15-12(13)9-17-11-6-4-10(14)5-7-11;/h2-8H,9H2,1H3;1H
InChIKeyWOKJYXQKOOLNOU-UHFFFAOYSA-N
MW346.68 g/mol
LogP4.57
Rot. Bonds4

About 2-[(4-bromophenyl)sulfanylmethyl]-3-methoxypyridine;hydrochloride

2-[(4-bromophenyl)sulfanylmethyl]-3-methoxypyridine;hydrochloride (PubChem CID 13058719) has the molecular formula C13H13BrClNOS and a molecular weight of 346.68 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-3-methoxypyridine;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-3-methoxypyridine;hydrochloride
PubChem CID13058719
Molecular FormulaC13H13BrClNOS
Molecular Weight346.68 g/mol
Exact Mass344.96
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-3-methoxypyridine;hydrochloride
SMILESCOc1cccnc1CSc1ccc(Br)cc1.Cl
InChIInChI=1S/C13H12BrNOS.ClH/c1-16-13-3-2-8-15-12(13)9-17-11-6-4-10(14)5-7-11;/h2-8H,9H2,1H3;1H
InChIKeyWOKJYXQKOOLNOU-UHFFFAOYSA-N
XLogP4.57
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-3-methoxypyridine;hydrochloride?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-3-methoxypyridine;hydrochloride (CID 13058719) is 2-[(4-bromophenyl)sulfanylmethyl]-3-methoxypyridine;hydrochloride.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-3-methoxypyridine;hydrochloride?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-3-methoxypyridine;hydrochloride is COc1cccnc1CSc1ccc(Br)cc1.Cl.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-3-methoxypyridine;hydrochloride?
The InChIKey is WOKJYXQKOOLNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS.ClH/c1-16-13-3-2-8-15-12(13)9-17-11-6-4-10(14)5-7-11;/h2-8H,9H2,1H3;1H.
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-3-methoxypyridine;hydrochloride?
2-[(4-bromophenyl)sulfanylmethyl]-3-methoxypyridine;hydrochloride has a molecular weight of 346.68 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-3-methoxypyridine;hydrochloride is sourced from PubChem (CID 13058719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).