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

C6H10N2O2S — CID 3757310

IUPAC3-(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
InChIKeyYGCYQSVPXXQVCC-UHFFFAOYSA-N
MW174.22 g/mol
LogP-0.04
Rot. Bonds2

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

3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile (PubChem CID 3757310) has the molecular formula C6H10N2O2S and a molecular weight of 174.22 g/mol. Its IUPAC name is 3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile
PubChem CID3757310
Molecular FormulaC6H10N2O2S
Molecular Weight174.22 g/mol
Exact Mass174.05
IUPAC Name3-(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
InChIKeyYGCYQSVPXXQVCC-UHFFFAOYSA-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 3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of 3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile (CID 3757310) is 3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for 3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile is CN(C)C=C(C#N)S(C)(=O)=O.
What is the InChIKey of 3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile?
The InChIKey is YGCYQSVPXXQVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S/c1-8(2)5-6(4-7)11(3,9)10/h5H,1-3H3.
What are the key properties of 3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile?
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 3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 3757310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).