2-[(4-bromophenyl)sulfanylmethyl]-5-methylpyridine;hydrochloride

C13H13BrClNS — CID 45260658

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-5-methylpyridine;hydrochloride
SMILESCc1ccc(CSc2ccc(Br)cc2)nc1.Cl
InChIInChI=1S/C13H12BrNS.ClH/c1-10-2-5-12(15-8-10)9-16-13-6-3-11(14)4-7-13;/h2-8H,9H2,1H3;1H
InChIKeyCBOBFKDIRDYKBO-UHFFFAOYSA-N
MW330.68 g/mol
LogP4.87
Rot. Bonds3

About 2-[(4-bromophenyl)sulfanylmethyl]-5-methylpyridine;hydrochloride

2-[(4-bromophenyl)sulfanylmethyl]-5-methylpyridine;hydrochloride (PubChem CID 45260658) has the molecular formula C13H13BrClNS and a molecular weight of 330.68 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-5-methylpyridine;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-5-methylpyridine;hydrochloride
PubChem CID45260658
Molecular FormulaC13H13BrClNS
Molecular Weight330.68 g/mol
Exact Mass328.96
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-5-methylpyridine;hydrochloride
SMILESCc1ccc(CSc2ccc(Br)cc2)nc1.Cl
InChIInChI=1S/C13H12BrNS.ClH/c1-10-2-5-12(15-8-10)9-16-13-6-3-11(14)4-7-13;/h2-8H,9H2,1H3;1H
InChIKeyCBOBFKDIRDYKBO-UHFFFAOYSA-N
XLogP4.87
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.68
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-5-methylpyridine;hydrochloride?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-5-methylpyridine;hydrochloride (CID 45260658) is 2-[(4-bromophenyl)sulfanylmethyl]-5-methylpyridine;hydrochloride.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-5-methylpyridine;hydrochloride?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-5-methylpyridine;hydrochloride is Cc1ccc(CSc2ccc(Br)cc2)nc1.Cl.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-5-methylpyridine;hydrochloride?
The InChIKey is CBOBFKDIRDYKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNS.ClH/c1-10-2-5-12(15-8-10)9-16-13-6-3-11(14)4-7-13;/h2-8H,9H2,1H3;1H.
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-5-methylpyridine;hydrochloride?
2-[(4-bromophenyl)sulfanylmethyl]-5-methylpyridine;hydrochloride has a molecular weight of 330.68 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-5-methylpyridine;hydrochloride is sourced from PubChem (CID 45260658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).