3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile

C8H14N2O2S — CID 126508995

IUPAC3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile
SMILESCCCS(=O)(=O)C(C#N)=CN(C)C
InChIInChI=1S/C8H14N2O2S/c1-4-5-13(11,12)8(6-9)7-10(2)3/h7H,4-5H2,1-3H3
InChIKeyVERNSDDIUCIVTQ-UHFFFAOYSA-N
MW202.28 g/mol
LogP0.74
Rot. Bonds4

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

3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile (PubChem CID 126508995) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile
PubChem CID126508995
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile
SMILESCCCS(=O)(=O)C(C#N)=CN(C)C
InChIInChI=1S/C8H14N2O2S/c1-4-5-13(11,12)8(6-9)7-10(2)3/h7H,4-5H2,1-3H3
InChIKeyVERNSDDIUCIVTQ-UHFFFAOYSA-N
XLogP0.74
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.74
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-propylsulfonylprop-2-enenitrile?
The IUPAC name of 3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile (CID 126508995) is 3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile?
The canonical SMILES for 3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile is CCCS(=O)(=O)C(C#N)=CN(C)C.
What is the InChIKey of 3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile?
The InChIKey is VERNSDDIUCIVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-4-5-13(11,12)8(6-9)7-10(2)3/h7H,4-5H2,1-3H3.
What are the key properties of 3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile?
3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile has a molecular weight of 202.28 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile is sourced from PubChem (CID 126508995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).