2-(2-bromophenyl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone

C13H12BrNOS — CID 43231205

IUPAC2-(2-bromophenyl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)CSc1ccccc1Br
InChIInChI=1S/C13H12BrNOS/c1-15-8-4-6-11(15)12(16)9-17-13-7-3-2-5-10(13)14/h2-8H,9H2,1H3
InChIKeyQJNSFICNEFVBKE-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.76
Rot. Bonds4

About 2-(2-bromophenyl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone

2-(2-bromophenyl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 43231205) has the molecular formula C13H12BrNOS and a molecular weight of 310.22 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID43231205
Molecular FormulaC13H12BrNOS
Molecular Weight310.22 g/mol
Exact Mass308.98
IUPAC Name2-(2-bromophenyl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)CSc1ccccc1Br
InChIInChI=1S/C13H12BrNOS/c1-15-8-4-6-11(15)12(16)9-17-13-7-3-2-5-10(13)14/h2-8H,9H2,1H3
InChIKeyQJNSFICNEFVBKE-UHFFFAOYSA-N
XLogP3.76
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone (CID 43231205) is 2-(2-bromophenyl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone is Cn1cccc1C(=O)CSc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is QJNSFICNEFVBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS/c1-15-8-4-6-11(15)12(16)9-17-13-7-3-2-5-10(13)14/h2-8H,9H2,1H3.
What are the key properties of 2-(2-bromophenyl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone?
2-(2-bromophenyl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 310.22 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 43231205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).