4-(3-bromophenyl)sulfinylbutanenitrile

C10H10BrNOS — CID 64690435

IUPAC4-(3-bromophenyl)sulfinylbutanenitrile
SMILESN#CCCCS(=O)c1cccc(Br)c1
InChIInChI=1S/C10H10BrNOS/c11-9-4-3-5-10(8-9)14(13)7-2-1-6-12/h3-5,8H,1-2,7H2
InChIKeyNOWWZBLJSAEXDT-UHFFFAOYSA-N
MW272.17 g/mol
LogP2.86
Rot. Bonds4

About 4-(3-bromophenyl)sulfinylbutanenitrile

4-(3-bromophenyl)sulfinylbutanenitrile (PubChem CID 64690435) has the molecular formula C10H10BrNOS and a molecular weight of 272.17 g/mol. Its IUPAC name is 4-(3-bromophenyl)sulfinylbutanenitrile.

Molecular Properties

Compound Name4-(3-bromophenyl)sulfinylbutanenitrile
PubChem CID64690435
Molecular FormulaC10H10BrNOS
Molecular Weight272.17 g/mol
Exact Mass270.97
IUPAC Name4-(3-bromophenyl)sulfinylbutanenitrile
SMILESN#CCCCS(=O)c1cccc(Br)c1
InChIInChI=1S/C10H10BrNOS/c11-9-4-3-5-10(8-9)14(13)7-2-1-6-12/h3-5,8H,1-2,7H2
InChIKeyNOWWZBLJSAEXDT-UHFFFAOYSA-N
XLogP2.86
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 52.86
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 4-(3-bromophenyl)sulfinylbutanenitrile?
The IUPAC name of 4-(3-bromophenyl)sulfinylbutanenitrile (CID 64690435) is 4-(3-bromophenyl)sulfinylbutanenitrile.
What is the SMILES notation for 4-(3-bromophenyl)sulfinylbutanenitrile?
The canonical SMILES for 4-(3-bromophenyl)sulfinylbutanenitrile is N#CCCCS(=O)c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)sulfinylbutanenitrile?
The InChIKey is NOWWZBLJSAEXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNOS/c11-9-4-3-5-10(8-9)14(13)7-2-1-6-12/h3-5,8H,1-2,7H2.
What are the key properties of 4-(3-bromophenyl)sulfinylbutanenitrile?
4-(3-bromophenyl)sulfinylbutanenitrile has a molecular weight of 272.17 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)sulfinylbutanenitrile is sourced from PubChem (CID 64690435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).