(E)-2-[(E)-1-cyano-2-(dimethylamino)ethenyl]sulfonyl-3-(dimethylamino)prop-2-enenitrile

C10H14N4O2S — CID 2805511

IUPAC(E)-2-[(E)-1-cyano-2-(dimethylamino)ethenyl]sulfonyl-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)S(=O)(=O)/C(C#N)=C/N(C)C
InChIInChI=1S/C10H14N4O2S/c1-13(2)7-9(5-11)17(15,16)10(6-12)8-14(3)4/h7-8H,1-4H3/b9-7+,10-8+
InChIKeyQFLHFTZMKWGBAF-FIFLTTCUSA-N
MW254.31 g/mol
LogP0.25
Rot. Bonds4

About (E)-2-[(E)-1-cyano-2-(dimethylamino)ethenyl]sulfonyl-3-(dimethylamino)prop-2-enenitrile

(E)-2-[(E)-1-cyano-2-(dimethylamino)ethenyl]sulfonyl-3-(dimethylamino)prop-2-enenitrile (PubChem CID 2805511) has the molecular formula C10H14N4O2S and a molecular weight of 254.31 g/mol. Its IUPAC name is (E)-2-[(E)-1-cyano-2-(dimethylamino)ethenyl]sulfonyl-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(E)-1-cyano-2-(dimethylamino)ethenyl]sulfonyl-3-(dimethylamino)prop-2-enenitrile
PubChem CID2805511
Molecular FormulaC10H14N4O2S
Molecular Weight254.31 g/mol
Exact Mass254.08
IUPAC Name(E)-2-[(E)-1-cyano-2-(dimethylamino)ethenyl]sulfonyl-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)S(=O)(=O)/C(C#N)=C/N(C)C
InChIInChI=1S/C10H14N4O2S/c1-13(2)7-9(5-11)17(15,16)10(6-12)8-14(3)4/h7-8H,1-4H3/b9-7+,10-8+
InChIKeyQFLHFTZMKWGBAF-FIFLTTCUSA-N
XLogP0.25
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-1-cyano-2-(dimethylamino)ethenyl]sulfonyl-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-[(E)-1-cyano-2-(dimethylamino)ethenyl]sulfonyl-3-(dimethylamino)prop-2-enenitrile (CID 2805511) is (E)-2-[(E)-1-cyano-2-(dimethylamino)ethenyl]sulfonyl-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[(E)-1-cyano-2-(dimethylamino)ethenyl]sulfonyl-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[(E)-1-cyano-2-(dimethylamino)ethenyl]sulfonyl-3-(dimethylamino)prop-2-enenitrile is CN(C)/C=C(\C#N)S(=O)(=O)/C(C#N)=C/N(C)C.
What is the InChIKey of (E)-2-[(E)-1-cyano-2-(dimethylamino)ethenyl]sulfonyl-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is QFLHFTZMKWGBAF-FIFLTTCUSA-N. The full InChI is InChI=1S/C10H14N4O2S/c1-13(2)7-9(5-11)17(15,16)10(6-12)8-14(3)4/h7-8H,1-4H3/b9-7+,10-8+.
What are the key properties of (E)-2-[(E)-1-cyano-2-(dimethylamino)ethenyl]sulfonyl-3-(dimethylamino)prop-2-enenitrile?
(E)-2-[(E)-1-cyano-2-(dimethylamino)ethenyl]sulfonyl-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 254.31 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-1-cyano-2-(dimethylamino)ethenyl]sulfonyl-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 2805511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).