(E)-3-amino-2-(2-benzylsulfanylacetyl)but-2-enenitrile

C13H14N2OS — CID 16619609

IUPAC(E)-3-amino-2-(2-benzylsulfanylacetyl)but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSCc1ccccc1
InChIInChI=1S/C13H14N2OS/c1-10(15)12(7-14)13(16)9-17-8-11-5-3-2-4-6-11/h2-6H,8-9,15H2,1H3/b12-10+
InChIKeyFVDJPOSJBXNSRN-ZRDIBKRKSA-N
MW246.34 g/mol
LogP2.25
Rot. Bonds5

About (E)-3-amino-2-(2-benzylsulfanylacetyl)but-2-enenitrile

(E)-3-amino-2-(2-benzylsulfanylacetyl)but-2-enenitrile (PubChem CID 16619609) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is (E)-3-amino-2-(2-benzylsulfanylacetyl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-(2-benzylsulfanylacetyl)but-2-enenitrile
PubChem CID16619609
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name(E)-3-amino-2-(2-benzylsulfanylacetyl)but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSCc1ccccc1
InChIInChI=1S/C13H14N2OS/c1-10(15)12(7-14)13(16)9-17-8-11-5-3-2-4-6-11/h2-6H,8-9,15H2,1H3/b12-10+
InChIKeyFVDJPOSJBXNSRN-ZRDIBKRKSA-N
XLogP2.25
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.25
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-benzylsulfanylacetyl)but-2-enenitrile?
The IUPAC name of (E)-3-amino-2-(2-benzylsulfanylacetyl)but-2-enenitrile (CID 16619609) is (E)-3-amino-2-(2-benzylsulfanylacetyl)but-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-(2-benzylsulfanylacetyl)but-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-(2-benzylsulfanylacetyl)but-2-enenitrile is C/C(N)=C(/C#N)C(=O)CSCc1ccccc1.
What is the InChIKey of (E)-3-amino-2-(2-benzylsulfanylacetyl)but-2-enenitrile?
The InChIKey is FVDJPOSJBXNSRN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-10(15)12(7-14)13(16)9-17-8-11-5-3-2-4-6-11/h2-6H,8-9,15H2,1H3/b12-10+.
What are the key properties of (E)-3-amino-2-(2-benzylsulfanylacetyl)but-2-enenitrile?
(E)-3-amino-2-(2-benzylsulfanylacetyl)but-2-enenitrile has a molecular weight of 246.34 g/mol, XLogP of 2.25, 5 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-benzylsulfanylacetyl)but-2-enenitrile is sourced from PubChem (CID 16619609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).