3-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile

C9H6BrF2NS — CID 90384326

IUPAC3-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile
SMILESN#CCCSc1cc(F)c(F)cc1Br
InChIInChI=1S/C9H6BrF2NS/c10-6-4-7(11)8(12)5-9(6)14-3-1-2-13/h4-5H,1,3H2
InChIKeyDLEFLSPPPWUWRE-UHFFFAOYSA-N
MW278.12 g/mol
LogP3.73
Rot. Bonds3

About 3-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile

3-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile (PubChem CID 90384326) has the molecular formula C9H6BrF2NS and a molecular weight of 278.12 g/mol. Its IUPAC name is 3-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile.

Molecular Properties

Compound Name3-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile
PubChem CID90384326
Molecular FormulaC9H6BrF2NS
Molecular Weight278.12 g/mol
Exact Mass276.94
IUPAC Name3-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile
SMILESN#CCCSc1cc(F)c(F)cc1Br
InChIInChI=1S/C9H6BrF2NS/c10-6-4-7(11)8(12)5-9(6)14-3-1-2-13/h4-5H,1,3H2
InChIKeyDLEFLSPPPWUWRE-UHFFFAOYSA-N
XLogP3.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile?
The IUPAC name of 3-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile (CID 90384326) is 3-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile.
What is the SMILES notation for 3-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile?
The canonical SMILES for 3-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile is N#CCCSc1cc(F)c(F)cc1Br.
What is the InChIKey of 3-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile?
The InChIKey is DLEFLSPPPWUWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2NS/c10-6-4-7(11)8(12)5-9(6)14-3-1-2-13/h4-5H,1,3H2.
What are the key properties of 3-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile?
3-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile has a molecular weight of 278.12 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,5-difluorophenyl)sulfanylpropanenitrile is sourced from PubChem (CID 90384326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).