2-[(E)-2-methyl-1-phenylbut-2-enyl]sulfanylacetonitrile

C13H15NS — CID 163654259

IUPAC2-[(E)-2-methyl-1-phenylbut-2-enyl]sulfanylacetonitrile
SMILESC/C=C(\C)C(SCC#N)c1ccccc1
InChIInChI=1S/C13H15NS/c1-3-11(2)13(15-10-9-14)12-7-5-4-6-8-12/h3-8,13H,10H2,1-2H3/b11-3+
InChIKeyIOUZWQFXRPXUFI-QDEBKDIKSA-N
MW217.34 g/mol
LogP3.95
Rot. Bonds4

About 2-[(E)-2-methyl-1-phenylbut-2-enyl]sulfanylacetonitrile

2-[(E)-2-methyl-1-phenylbut-2-enyl]sulfanylacetonitrile (PubChem CID 163654259) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 2-[(E)-2-methyl-1-phenylbut-2-enyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[(E)-2-methyl-1-phenylbut-2-enyl]sulfanylacetonitrile
PubChem CID163654259
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name2-[(E)-2-methyl-1-phenylbut-2-enyl]sulfanylacetonitrile
SMILESC/C=C(\C)C(SCC#N)c1ccccc1
InChIInChI=1S/C13H15NS/c1-3-11(2)13(15-10-9-14)12-7-5-4-6-8-12/h3-8,13H,10H2,1-2H3/b11-3+
InChIKeyIOUZWQFXRPXUFI-QDEBKDIKSA-N
XLogP3.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-methyl-1-phenylbut-2-enyl]sulfanylacetonitrile?
The IUPAC name of 2-[(E)-2-methyl-1-phenylbut-2-enyl]sulfanylacetonitrile (CID 163654259) is 2-[(E)-2-methyl-1-phenylbut-2-enyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[(E)-2-methyl-1-phenylbut-2-enyl]sulfanylacetonitrile?
The canonical SMILES for 2-[(E)-2-methyl-1-phenylbut-2-enyl]sulfanylacetonitrile is C/C=C(\C)C(SCC#N)c1ccccc1.
What is the InChIKey of 2-[(E)-2-methyl-1-phenylbut-2-enyl]sulfanylacetonitrile?
The InChIKey is IOUZWQFXRPXUFI-QDEBKDIKSA-N. The full InChI is InChI=1S/C13H15NS/c1-3-11(2)13(15-10-9-14)12-7-5-4-6-8-12/h3-8,13H,10H2,1-2H3/b11-3+.
What are the key properties of 2-[(E)-2-methyl-1-phenylbut-2-enyl]sulfanylacetonitrile?
2-[(E)-2-methyl-1-phenylbut-2-enyl]sulfanylacetonitrile has a molecular weight of 217.34 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-methyl-1-phenylbut-2-enyl]sulfanylacetonitrile is sourced from PubChem (CID 163654259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).