4-(2-bromophenyl)sulfanylbutanenitrile

C10H10BrNS — CID 43236082

IUPAC4-(2-bromophenyl)sulfanylbutanenitrile
SMILESN#CCCCSc1ccccc1Br
InChIInChI=1S/C10H10BrNS/c11-9-5-1-2-6-10(9)13-8-4-3-7-12/h1-2,5-6H,3-4,8H2
InChIKeyWVOIOOROTOUGIT-UHFFFAOYSA-N
MW256.17 g/mol
LogP3.84
Rot. Bonds4

About 4-(2-bromophenyl)sulfanylbutanenitrile

4-(2-bromophenyl)sulfanylbutanenitrile (PubChem CID 43236082) has the molecular formula C10H10BrNS and a molecular weight of 256.17 g/mol. Its IUPAC name is 4-(2-bromophenyl)sulfanylbutanenitrile.

Molecular Properties

Compound Name4-(2-bromophenyl)sulfanylbutanenitrile
PubChem CID43236082
Molecular FormulaC10H10BrNS
Molecular Weight256.17 g/mol
Exact Mass254.97
IUPAC Name4-(2-bromophenyl)sulfanylbutanenitrile
SMILESN#CCCCSc1ccccc1Br
InChIInChI=1S/C10H10BrNS/c11-9-5-1-2-6-10(9)13-8-4-3-7-12/h1-2,5-6H,3-4,8H2
InChIKeyWVOIOOROTOUGIT-UHFFFAOYSA-N
XLogP3.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 53.84
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-(2-bromophenyl)sulfanylbutanenitrile?
The IUPAC name of 4-(2-bromophenyl)sulfanylbutanenitrile (CID 43236082) is 4-(2-bromophenyl)sulfanylbutanenitrile.
What is the SMILES notation for 4-(2-bromophenyl)sulfanylbutanenitrile?
The canonical SMILES for 4-(2-bromophenyl)sulfanylbutanenitrile is N#CCCCSc1ccccc1Br.
What is the InChIKey of 4-(2-bromophenyl)sulfanylbutanenitrile?
The InChIKey is WVOIOOROTOUGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNS/c11-9-5-1-2-6-10(9)13-8-4-3-7-12/h1-2,5-6H,3-4,8H2.
What are the key properties of 4-(2-bromophenyl)sulfanylbutanenitrile?
4-(2-bromophenyl)sulfanylbutanenitrile has a molecular weight of 256.17 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)sulfanylbutanenitrile is sourced from PubChem (CID 43236082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).