(E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile

C12H14N2O2S — CID 97032798

IUPAC(E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/N(C)C)cc1
InChIInChI=1S/C12H14N2O2S/c1-10-4-6-11(7-5-10)17(15,16)12(8-13)9-14(2)3/h4-7,9H,1-3H3/b12-9+
InChIKeyWVGAAMFTHDEWBV-FMIVXFBMSA-N
MW250.32 g/mol
LogP1.70
Rot. Bonds3

About (E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile

(E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile (PubChem CID 97032798) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
PubChem CID97032798
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/N(C)C)cc1
InChIInChI=1S/C12H14N2O2S/c1-10-4-6-11(7-5-10)17(15,16)12(8-13)9-14(2)3/h4-7,9H,1-3H3/b12-9+
InChIKeyWVGAAMFTHDEWBV-FMIVXFBMSA-N
XLogP1.70
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-cyano-2-(4-methylphenyl)sulfonylethenyl]benzonitrile
CID 4601077
(E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2714229
(2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
CID 6117154
2-[1-cyano-2-(dimethylamino)ethenyl]sulfonyl-3-(dimethylamino)prop-2-enenitrile
CID 3813192
(E)-2-[(E)-1-cyano-2-(dimethylamino)ethenyl]sulfonyl-3-(dimethylamino)prop-2-enenitrile
CID 2805511
3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4797171
3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 3548179
3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 734953
4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate
CID 7971724
3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 736725
1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea
CID 91209973
(E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 7009271

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile (CID 97032798) is (E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile is Cc1ccc(S(=O)(=O)/C(C#N)=C/N(C)C)cc1.
What is the InChIKey of (E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The InChIKey is WVGAAMFTHDEWBV-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-10-4-6-11(7-5-10)17(15,16)12(8-13)9-14(2)3/h4-7,9H,1-3H3/b12-9+.
What are the key properties of (E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
(E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 250.32 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 97032798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).