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

C12H11FN2OS — CID 18777083

IUPAC(E)-3-amino-2-[2-(4-fluorophenyl)sulfanylacetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C12H11FN2OS/c1-8(15)11(6-14)12(16)7-17-10-4-2-9(13)3-5-10/h2-5H,7,15H2,1H3/b11-8+
InChIKeyDENCAXVUJMGBHE-DHZHZOJOSA-N
MW250.30 g/mol
LogP2.24
Rot. Bonds4

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

(E)-3-amino-2-[2-(4-fluorophenyl)sulfanylacetyl]but-2-enenitrile (PubChem CID 18777083) has the molecular formula C12H11FN2OS and a molecular weight of 250.30 g/mol. Its IUPAC name is (E)-3-amino-2-[2-(4-fluorophenyl)sulfanylacetyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-[2-(4-fluorophenyl)sulfanylacetyl]but-2-enenitrile
PubChem CID18777083
Molecular FormulaC12H11FN2OS
Molecular Weight250.30 g/mol
Exact Mass250.06
IUPAC Name(E)-3-amino-2-[2-(4-fluorophenyl)sulfanylacetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C12H11FN2OS/c1-8(15)11(6-14)12(16)7-17-10-4-2-9(13)3-5-10/h2-5H,7,15H2,1H3/b11-8+
InChIKeyDENCAXVUJMGBHE-DHZHZOJOSA-N
XLogP2.24
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.24
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-fluorophenyl)sulfanylacetyl]but-2-enenitrile?
The IUPAC name of (E)-3-amino-2-[2-(4-fluorophenyl)sulfanylacetyl]but-2-enenitrile (CID 18777083) is (E)-3-amino-2-[2-(4-fluorophenyl)sulfanylacetyl]but-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-[2-(4-fluorophenyl)sulfanylacetyl]but-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-[2-(4-fluorophenyl)sulfanylacetyl]but-2-enenitrile is C/C(N)=C(/C#N)C(=O)CSc1ccc(F)cc1.
What is the InChIKey of (E)-3-amino-2-[2-(4-fluorophenyl)sulfanylacetyl]but-2-enenitrile?
The InChIKey is DENCAXVUJMGBHE-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H11FN2OS/c1-8(15)11(6-14)12(16)7-17-10-4-2-9(13)3-5-10/h2-5H,7,15H2,1H3/b11-8+.
What are the key properties of (E)-3-amino-2-[2-(4-fluorophenyl)sulfanylacetyl]but-2-enenitrile?
(E)-3-amino-2-[2-(4-fluorophenyl)sulfanylacetyl]but-2-enenitrile has a molecular weight of 250.30 g/mol, XLogP of 2.24, 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-fluorophenyl)sulfanylacetyl]but-2-enenitrile is sourced from PubChem (CID 18777083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).