2-(4-bromophenyl)sulfanylacetonitrile

C8H6BrNS — CID 2433166

IUPAC2-(4-bromophenyl)sulfanylacetonitrile
SMILESN#CCSc1ccc(Br)cc1
InChIInChI=1S/C8H6BrNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
InChIKeyCLMNSXGIZPJEGD-UHFFFAOYSA-N
MW228.11 g/mol
LogP3.06
Rot. Bonds2

About 2-(4-bromophenyl)sulfanylacetonitrile

2-(4-bromophenyl)sulfanylacetonitrile (PubChem CID 2433166) has the molecular formula C8H6BrNS and a molecular weight of 228.11 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanylacetonitrile
PubChem CID2433166
Molecular FormulaC8H6BrNS
Molecular Weight228.11 g/mol
Exact Mass226.94
IUPAC Name2-(4-bromophenyl)sulfanylacetonitrile
SMILESN#CCSc1ccc(Br)cc1
InChIInChI=1S/C8H6BrNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
InChIKeyCLMNSXGIZPJEGD-UHFFFAOYSA-N
XLogP3.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanylacetonitrile?
The IUPAC name of 2-(4-bromophenyl)sulfanylacetonitrile (CID 2433166) is 2-(4-bromophenyl)sulfanylacetonitrile.
What is the SMILES notation for 2-(4-bromophenyl)sulfanylacetonitrile?
The canonical SMILES for 2-(4-bromophenyl)sulfanylacetonitrile is N#CCSc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanylacetonitrile?
The InChIKey is CLMNSXGIZPJEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2.
What are the key properties of 2-(4-bromophenyl)sulfanylacetonitrile?
2-(4-bromophenyl)sulfanylacetonitrile has a molecular weight of 228.11 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanylacetonitrile is sourced from PubChem (CID 2433166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).