(E)-3-(dimethylamino)-2-ethylsulfonylprop-2-enenitrile

C7H12N2O2S — CID 86775909

IUPAC(E)-3-(dimethylamino)-2-ethylsulfonylprop-2-enenitrile
SMILESCCS(=O)(=O)/C(C#N)=C/N(C)C
InChIInChI=1S/C7H12N2O2S/c1-4-12(10,11)7(5-8)6-9(2)3/h6H,4H2,1-3H3/b7-6+
InChIKeyCCJKOUSJVJKNEZ-VOTSOKGWSA-N
MW188.25 g/mol
LogP0.35
Rot. Bonds3

About (E)-3-(dimethylamino)-2-ethylsulfonylprop-2-enenitrile

(E)-3-(dimethylamino)-2-ethylsulfonylprop-2-enenitrile (PubChem CID 86775909) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-ethylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-ethylsulfonylprop-2-enenitrile
PubChem CID86775909
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name(E)-3-(dimethylamino)-2-ethylsulfonylprop-2-enenitrile
SMILESCCS(=O)(=O)/C(C#N)=C/N(C)C
InChIInChI=1S/C7H12N2O2S/c1-4-12(10,11)7(5-8)6-9(2)3/h6H,4H2,1-3H3/b7-6+
InChIKeyCCJKOUSJVJKNEZ-VOTSOKGWSA-N
XLogP0.35
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.35
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-ethylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-ethylsulfonylprop-2-enenitrile (CID 86775909) is (E)-3-(dimethylamino)-2-ethylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-ethylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-ethylsulfonylprop-2-enenitrile is CCS(=O)(=O)/C(C#N)=C/N(C)C.
What is the InChIKey of (E)-3-(dimethylamino)-2-ethylsulfonylprop-2-enenitrile?
The InChIKey is CCJKOUSJVJKNEZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-4-12(10,11)7(5-8)6-9(2)3/h6H,4H2,1-3H3/b7-6+.
What are the key properties of (E)-3-(dimethylamino)-2-ethylsulfonylprop-2-enenitrile?
(E)-3-(dimethylamino)-2-ethylsulfonylprop-2-enenitrile has a molecular weight of 188.25 g/mol, XLogP of 0.35, 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-ethylsulfonylprop-2-enenitrile is sourced from PubChem (CID 86775909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).