3-(4-bromophenyl)sulfanylpropanenitrile

C9H8BrNS — CID 14090121

IUPAC3-(4-bromophenyl)sulfanylpropanenitrile
SMILESN#CCCSc1ccc(Br)cc1
InChIInChI=1S/C9H8BrNS/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2
InChIKeySQFXCNZDGUJWGP-UHFFFAOYSA-N
MW242.14 g/mol
LogP3.45
Rot. Bonds3

About 3-(4-bromophenyl)sulfanylpropanenitrile

3-(4-bromophenyl)sulfanylpropanenitrile (PubChem CID 14090121) has the molecular formula C9H8BrNS and a molecular weight of 242.14 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanylpropanenitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanylpropanenitrile
PubChem CID14090121
Molecular FormulaC9H8BrNS
Molecular Weight242.14 g/mol
Exact Mass240.96
IUPAC Name3-(4-bromophenyl)sulfanylpropanenitrile
SMILESN#CCCSc1ccc(Br)cc1
InChIInChI=1S/C9H8BrNS/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2
InChIKeySQFXCNZDGUJWGP-UHFFFAOYSA-N
XLogP3.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanylpropanenitrile?
The IUPAC name of 3-(4-bromophenyl)sulfanylpropanenitrile (CID 14090121) is 3-(4-bromophenyl)sulfanylpropanenitrile.
What is the SMILES notation for 3-(4-bromophenyl)sulfanylpropanenitrile?
The canonical SMILES for 3-(4-bromophenyl)sulfanylpropanenitrile is N#CCCSc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfanylpropanenitrile?
The InChIKey is SQFXCNZDGUJWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2.
What are the key properties of 3-(4-bromophenyl)sulfanylpropanenitrile?
3-(4-bromophenyl)sulfanylpropanenitrile has a molecular weight of 242.14 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanylpropanenitrile is sourced from PubChem (CID 14090121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).