4-(2-sulfanylphenyl)but-3-enenitrile

C10H9NS — CID 170799082

IUPAC4-(2-sulfanylphenyl)but-3-enenitrile
SMILESN#CCC=Cc1ccccc1S
InChIInChI=1S/C10H9NS/c11-8-4-3-6-9-5-1-2-7-10(9)12/h1-3,5-7,12H,4H2
InChIKeyVKIRAGNJJGPJOV-UHFFFAOYSA-N
MW175.26 g/mol
LogP2.90
Rot. Bonds2

About 4-(2-sulfanylphenyl)but-3-enenitrile

4-(2-sulfanylphenyl)but-3-enenitrile (PubChem CID 170799082) has the molecular formula C10H9NS and a molecular weight of 175.26 g/mol. Its IUPAC name is 4-(2-sulfanylphenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(2-sulfanylphenyl)but-3-enenitrile
PubChem CID170799082
Molecular FormulaC10H9NS
Molecular Weight175.26 g/mol
Exact Mass175.05
IUPAC Name4-(2-sulfanylphenyl)but-3-enenitrile
SMILESN#CCC=Cc1ccccc1S
InChIInChI=1S/C10H9NS/c11-8-4-3-6-9-5-1-2-7-10(9)12/h1-3,5-7,12H,4H2
InChIKeyVKIRAGNJJGPJOV-UHFFFAOYSA-N
XLogP2.90
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfanylphenyl)but-3-enenitrile?
The IUPAC name of 4-(2-sulfanylphenyl)but-3-enenitrile (CID 170799082) is 4-(2-sulfanylphenyl)but-3-enenitrile.
What is the SMILES notation for 4-(2-sulfanylphenyl)but-3-enenitrile?
The canonical SMILES for 4-(2-sulfanylphenyl)but-3-enenitrile is N#CCC=Cc1ccccc1S.
What is the InChIKey of 4-(2-sulfanylphenyl)but-3-enenitrile?
The InChIKey is VKIRAGNJJGPJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS/c11-8-4-3-6-9-5-1-2-7-10(9)12/h1-3,5-7,12H,4H2.
What are the key properties of 4-(2-sulfanylphenyl)but-3-enenitrile?
4-(2-sulfanylphenyl)but-3-enenitrile has a molecular weight of 175.26 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylphenyl)but-3-enenitrile is sourced from PubChem (CID 170799082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).