5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile

C13H13BrN2OS — CID 114235947

IUPAC5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile
SMILESN#Cc1cc(Br)ccc1SCC(=O)N1CCCC1
InChIInChI=1S/C13H13BrN2OS/c14-11-3-4-12(10(7-11)8-15)18-9-13(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6,9H2
InChIKeyCTFURPMSWCUNSB-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.04
Rot. Bonds3

About 5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile

5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile (PubChem CID 114235947) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile
PubChem CID114235947
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile
SMILESN#Cc1cc(Br)ccc1SCC(=O)N1CCCC1
InChIInChI=1S/C13H13BrN2OS/c14-11-3-4-12(10(7-11)8-15)18-9-13(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6,9H2
InChIKeyCTFURPMSWCUNSB-UHFFFAOYSA-N
XLogP3.04
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43306100
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid
CID 115382038
4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 114901546
1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 43239598
(3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120263
1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 79520324
2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone
CID 43304171
2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43303800
5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile
CID 164863826
2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 43305952
ethyl 4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazine-1-carboxylate
CID 55348247

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile?
The IUPAC name of 5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile (CID 114235947) is 5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile.
What is the SMILES notation for 5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile?
The canonical SMILES for 5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile is N#Cc1cc(Br)ccc1SCC(=O)N1CCCC1.
What is the InChIKey of 5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile?
The InChIKey is CTFURPMSWCUNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c14-11-3-4-12(10(7-11)8-15)18-9-13(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6,9H2.
What are the key properties of 5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile?
5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile has a molecular weight of 325.23 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile is sourced from PubChem (CID 114235947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).