2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine

C12H9BrClNS — CID 79245716

IUPAC2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine
SMILESClc1ccnc(CSc2cccc(Br)c2)c1
InChIInChI=1S/C12H9BrClNS/c13-9-2-1-3-12(6-9)16-8-11-7-10(14)4-5-15-11/h1-7H,8H2
InChIKeyMRZHZGWXZNKFRW-UHFFFAOYSA-N
MW314.64 g/mol
LogP4.79
Rot. Bonds3

About 2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine

2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine (PubChem CID 79245716) has the molecular formula C12H9BrClNS and a molecular weight of 314.64 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine
PubChem CID79245716
Molecular FormulaC12H9BrClNS
Molecular Weight314.64 g/mol
Exact Mass312.93
IUPAC Name2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine
SMILESClc1ccnc(CSc2cccc(Br)c2)c1
InChIInChI=1S/C12H9BrClNS/c13-9-2-1-3-12(6-9)16-8-11-7-10(14)4-5-15-11/h1-7H,8H2
InChIKeyMRZHZGWXZNKFRW-UHFFFAOYSA-N
XLogP4.79
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.64
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine?
The IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine (CID 79245716) is 2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine.
What is the SMILES notation for 2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine?
The canonical SMILES for 2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine is Clc1ccnc(CSc2cccc(Br)c2)c1.
What is the InChIKey of 2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine?
The InChIKey is MRZHZGWXZNKFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNS/c13-9-2-1-3-12(6-9)16-8-11-7-10(14)4-5-15-11/h1-7H,8H2.
What are the key properties of 2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine?
2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine has a molecular weight of 314.64 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine is sourced from PubChem (CID 79245716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).