4-bromo-2-sulfanylbenzonitrile

C7H4BrNS — CID 70106484

IUPAC4-bromo-2-sulfanylbenzonitrile
SMILESN#Cc1ccc(Br)cc1S
InChIInChI=1S/C7H4BrNS/c8-6-2-1-5(4-9)7(10)3-6/h1-3,10H
InChIKeyWQAFAPUYVPHJEO-UHFFFAOYSA-N
MW214.09 g/mol
LogP2.61
Rot. Bonds

About 4-bromo-2-sulfanylbenzonitrile

4-bromo-2-sulfanylbenzonitrile (PubChem CID 70106484) has the molecular formula C7H4BrNS and a molecular weight of 214.09 g/mol. Its IUPAC name is 4-bromo-2-sulfanylbenzonitrile.

Molecular Properties

Compound Name4-bromo-2-sulfanylbenzonitrile
PubChem CID70106484
Molecular FormulaC7H4BrNS
Molecular Weight214.09 g/mol
Exact Mass212.92
IUPAC Name4-bromo-2-sulfanylbenzonitrile
SMILESN#Cc1ccc(Br)cc1S
InChIInChI=1S/C7H4BrNS/c8-6-2-1-5(4-9)7(10)3-6/h1-3,10H
InChIKeyWQAFAPUYVPHJEO-UHFFFAOYSA-N
XLogP2.61
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.09
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-sulfanylbenzonitrile
CID 86722289
4-hydroxy-2-sulfanylbenzonitrile
CID 91873860
4-bromo-2-[(1R)-1-bromoethyl]benzonitrile
CID 125469489
copper;2,4-dibromobenzonitrile;dicyanide
CID 162195305
azane;4-bromo-2-hydroxybenzonitrile
CID 135147435
6-bromonaphthalene-2,3-dicarbonitrile
CID 784710
4-bromo-2-(methylamino)benzonitrile
CID 24903089
5-bromo-2-isocyanobenzonitrile
CID 84674771
5-bromo-2-(sulfanylmethyl)benzonitrile
CID 91874411
4-bromo-2-(hydroxyamino)benzonitrile
CID 130500579
5-bromo-2-(trifluoromethyl)benzonitrile
CID 50998133
4-bromo-2-cyclopropylbenzonitrile
CID 66520958

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-sulfanylbenzonitrile?
The IUPAC name of 4-bromo-2-sulfanylbenzonitrile (CID 70106484) is 4-bromo-2-sulfanylbenzonitrile.
What is the SMILES notation for 4-bromo-2-sulfanylbenzonitrile?
The canonical SMILES for 4-bromo-2-sulfanylbenzonitrile is N#Cc1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-2-sulfanylbenzonitrile?
The InChIKey is WQAFAPUYVPHJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNS/c8-6-2-1-5(4-9)7(10)3-6/h1-3,10H.
What are the key properties of 4-bromo-2-sulfanylbenzonitrile?
4-bromo-2-sulfanylbenzonitrile has a molecular weight of 214.09 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-sulfanylbenzonitrile is sourced from PubChem (CID 70106484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).