2-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile

C9H6BrF2NS — CID 172783261

IUPAC2-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile
SMILESCC(C#N)Sc1cc(F)c(F)cc1Br
InChIInChI=1S/C9H6BrF2NS/c1-5(4-13)14-9-3-8(12)7(11)2-6(9)10/h2-3,5H,1H3
InChIKeyONUYAAXKDVYBEK-UHFFFAOYSA-N
MW278.12 g/mol
LogP3.73
Rot. Bonds2

About 2-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile

2-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile (PubChem CID 172783261) has the molecular formula C9H6BrF2NS and a molecular weight of 278.12 g/mol. Its IUPAC name is 2-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile.

Molecular Properties

Compound Name2-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile
PubChem CID172783261
Molecular FormulaC9H6BrF2NS
Molecular Weight278.12 g/mol
Exact Mass276.94
IUPAC Name2-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile
SMILESCC(C#N)Sc1cc(F)c(F)cc1Br
InChIInChI=1S/C9H6BrF2NS/c1-5(4-13)14-9-3-8(12)7(11)2-6(9)10/h2-3,5H,1H3
InChIKeyONUYAAXKDVYBEK-UHFFFAOYSA-N
XLogP3.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile?
The IUPAC name of 2-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile (CID 172783261) is 2-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile.
What is the SMILES notation for 2-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile?
The canonical SMILES for 2-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile is CC(C#N)Sc1cc(F)c(F)cc1Br.
What is the InChIKey of 2-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile?
The InChIKey is ONUYAAXKDVYBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2NS/c1-5(4-13)14-9-3-8(12)7(11)2-6(9)10/h2-3,5H,1H3.
What are the key properties of 2-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile?
2-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile has a molecular weight of 278.12 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile is sourced from PubChem (CID 172783261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).