(E)-2-(benzenesulfonyl)-3-(methylamino)-3-methylsulfanylprop-2-enenitrile

C11H12N2O2S2 — CID 15626457

IUPAC(E)-2-(benzenesulfonyl)-3-(methylamino)-3-methylsulfanylprop-2-enenitrile
SMILESCN/C(SC)=C(/C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12N2O2S2/c1-13-11(16-2)10(8-12)17(14,15)9-6-4-3-5-7-9/h3-7,13H,1-2H3/b11-10+
InChIKeyHIACHVRPXUMOAG-ZHACJKMWSA-N
MW268.36 g/mol
LogP1.74
Rot. Bonds4

About (E)-2-(benzenesulfonyl)-3-(methylamino)-3-methylsulfanylprop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-(methylamino)-3-methylsulfanylprop-2-enenitrile (PubChem CID 15626457) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(methylamino)-3-methylsulfanylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(methylamino)-3-methylsulfanylprop-2-enenitrile
PubChem CID15626457
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Name(E)-2-(benzenesulfonyl)-3-(methylamino)-3-methylsulfanylprop-2-enenitrile
SMILESCN/C(SC)=C(/C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12N2O2S2/c1-13-11(16-2)10(8-12)17(14,15)9-6-4-3-5-7-9/h3-7,13H,1-2H3/b11-10+
InChIKeyHIACHVRPXUMOAG-ZHACJKMWSA-N
XLogP1.74
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(benzenesulfonyl)-3-(methylamino)-3-methylsulfanylprop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(methylamino)-3-methylsulfanylprop-2-enenitrile (CID 15626457) is (E)-2-(benzenesulfonyl)-3-(methylamino)-3-methylsulfanylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(methylamino)-3-methylsulfanylprop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(methylamino)-3-methylsulfanylprop-2-enenitrile is CN/C(SC)=C(/C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(methylamino)-3-methylsulfanylprop-2-enenitrile?
The InChIKey is HIACHVRPXUMOAG-ZHACJKMWSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c1-13-11(16-2)10(8-12)17(14,15)9-6-4-3-5-7-9/h3-7,13H,1-2H3/b11-10+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(methylamino)-3-methylsulfanylprop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(methylamino)-3-methylsulfanylprop-2-enenitrile has a molecular weight of 268.36 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-(methylamino)-3-methylsulfanylprop-2-enenitrile is sourced from PubChem (CID 15626457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).