(E)-3-amino-2-[2-(4-methylphenyl)sulfanylacetyl]but-2-enenitrile

C13H14N2OS — CID 16619616

IUPAC(E)-3-amino-2-[2-(4-methylphenyl)sulfanylacetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C13H14N2OS/c1-9-3-5-11(6-4-9)17-8-13(16)12(7-14)10(2)15/h3-6H,8,15H2,1-2H3/b12-10+
InChIKeyZZBGPIRSRVSMJY-ZRDIBKRKSA-N
MW246.34 g/mol
LogP2.41
Rot. Bonds4

About (E)-3-amino-2-[2-(4-methylphenyl)sulfanylacetyl]but-2-enenitrile

(E)-3-amino-2-[2-(4-methylphenyl)sulfanylacetyl]but-2-enenitrile (PubChem CID 16619616) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is (E)-3-amino-2-[2-(4-methylphenyl)sulfanylacetyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-[2-(4-methylphenyl)sulfanylacetyl]but-2-enenitrile
PubChem CID16619616
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name(E)-3-amino-2-[2-(4-methylphenyl)sulfanylacetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C13H14N2OS/c1-9-3-5-11(6-4-9)17-8-13(16)12(7-14)10(2)15/h3-6H,8,15H2,1-2H3/b12-10+
InChIKeyZZBGPIRSRVSMJY-ZRDIBKRKSA-N
XLogP2.41
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[2-(4-methylphenyl)sulfanylacetyl]but-2-enenitrile?
The IUPAC name of (E)-3-amino-2-[2-(4-methylphenyl)sulfanylacetyl]but-2-enenitrile (CID 16619616) is (E)-3-amino-2-[2-(4-methylphenyl)sulfanylacetyl]but-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-[2-(4-methylphenyl)sulfanylacetyl]but-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-[2-(4-methylphenyl)sulfanylacetyl]but-2-enenitrile is C/C(N)=C(/C#N)C(=O)CSc1ccc(C)cc1.
What is the InChIKey of (E)-3-amino-2-[2-(4-methylphenyl)sulfanylacetyl]but-2-enenitrile?
The InChIKey is ZZBGPIRSRVSMJY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9-3-5-11(6-4-9)17-8-13(16)12(7-14)10(2)15/h3-6H,8,15H2,1-2H3/b12-10+.
What are the key properties of (E)-3-amino-2-[2-(4-methylphenyl)sulfanylacetyl]but-2-enenitrile?
(E)-3-amino-2-[2-(4-methylphenyl)sulfanylacetyl]but-2-enenitrile has a molecular weight of 246.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[2-(4-methylphenyl)sulfanylacetyl]but-2-enenitrile is sourced from PubChem (CID 16619616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).