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

C6H10N2O2S — CID 1488224

IUPAC(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile
SMILESCN(C)/C=C(\C#N)S(C)(=O)=O
InChIInChI=1S/C6H10N2O2S/c1-8(2)5-6(4-7)11(3,9)10/h5H,1-3H3/b6-5+
InChIKeyYGCYQSVPXXQVCC-AATRIKPKSA-N
MW174.22 g/mol
LogP-0.04
Rot. Bonds2

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

(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile (PubChem CID 1488224) has the molecular formula C6H10N2O2S and a molecular weight of 174.22 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile
PubChem CID1488224
Molecular FormulaC6H10N2O2S
Molecular Weight174.22 g/mol
Exact Mass174.05
IUPAC Name(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile
SMILESCN(C)/C=C(\C#N)S(C)(=O)=O
InChIInChI=1S/C6H10N2O2S/c1-8(2)5-6(4-7)11(3,9)10/h5H,1-3H3/b6-5+
InChIKeyYGCYQSVPXXQVCC-AATRIKPKSA-N
XLogP-0.04
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 5-0.04
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-methylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile (CID 1488224) is (E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile is CN(C)/C=C(\C#N)S(C)(=O)=O.
What is the InChIKey of (E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile?
The InChIKey is YGCYQSVPXXQVCC-AATRIKPKSA-N. The full InChI is InChI=1S/C6H10N2O2S/c1-8(2)5-6(4-7)11(3,9)10/h5H,1-3H3/b6-5+.
What are the key properties of (E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile?
(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile has a molecular weight of 174.22 g/mol, XLogP of -0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 1488224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).