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

C12H10F2N2OS — CID 18776643

IUPAC(E)-3-amino-2-[2-(3,4-difluorophenyl)sulfanylacetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C12H10F2N2OS/c1-7(16)9(5-15)12(17)6-18-8-2-3-10(13)11(14)4-8/h2-4H,6,16H2,1H3/b9-7+
InChIKeySRMVCECDIZCCNU-VQHVLOKHSA-N
MW268.29 g/mol
LogP2.38
Rot. Bonds4

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

(E)-3-amino-2-[2-(3,4-difluorophenyl)sulfanylacetyl]but-2-enenitrile (PubChem CID 18776643) has the molecular formula C12H10F2N2OS and a molecular weight of 268.29 g/mol. Its IUPAC name is (E)-3-amino-2-[2-(3,4-difluorophenyl)sulfanylacetyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-[2-(3,4-difluorophenyl)sulfanylacetyl]but-2-enenitrile
PubChem CID18776643
Molecular FormulaC12H10F2N2OS
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name(E)-3-amino-2-[2-(3,4-difluorophenyl)sulfanylacetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C12H10F2N2OS/c1-7(16)9(5-15)12(17)6-18-8-2-3-10(13)11(14)4-8/h2-4H,6,16H2,1H3/b9-7+
InChIKeySRMVCECDIZCCNU-VQHVLOKHSA-N
XLogP2.38
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.38
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-(3,4-difluorophenyl)sulfanylacetyl]but-2-enenitrile?
The IUPAC name of (E)-3-amino-2-[2-(3,4-difluorophenyl)sulfanylacetyl]but-2-enenitrile (CID 18776643) is (E)-3-amino-2-[2-(3,4-difluorophenyl)sulfanylacetyl]but-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-[2-(3,4-difluorophenyl)sulfanylacetyl]but-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-[2-(3,4-difluorophenyl)sulfanylacetyl]but-2-enenitrile is C/C(N)=C(/C#N)C(=O)CSc1ccc(F)c(F)c1.
What is the InChIKey of (E)-3-amino-2-[2-(3,4-difluorophenyl)sulfanylacetyl]but-2-enenitrile?
The InChIKey is SRMVCECDIZCCNU-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H10F2N2OS/c1-7(16)9(5-15)12(17)6-18-8-2-3-10(13)11(14)4-8/h2-4H,6,16H2,1H3/b9-7+.
What are the key properties of (E)-3-amino-2-[2-(3,4-difluorophenyl)sulfanylacetyl]but-2-enenitrile?
(E)-3-amino-2-[2-(3,4-difluorophenyl)sulfanylacetyl]but-2-enenitrile has a molecular weight of 268.29 g/mol, XLogP of 2.38, 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-(3,4-difluorophenyl)sulfanylacetyl]but-2-enenitrile is sourced from PubChem (CID 18776643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).