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

C8H14N2O2S — CID 126508992

IUPAC(Z)-3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile
SMILESCCCS(=O)(=O)/C(C#N)=C\N(C)C
InChIInChI=1S/C8H14N2O2S/c1-4-5-13(11,12)8(6-9)7-10(2)3/h7H,4-5H2,1-3H3/b8-7-
InChIKeyVERNSDDIUCIVTQ-FPLPWBNLSA-N
MW202.28 g/mol
LogP0.74
Rot. Bonds4

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

(Z)-3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile (PubChem CID 126508992) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile
PubChem CID126508992
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name(Z)-3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile
SMILESCCCS(=O)(=O)/C(C#N)=C\N(C)C
InChIInChI=1S/C8H14N2O2S/c1-4-5-13(11,12)8(6-9)7-10(2)3/h7H,4-5H2,1-3H3/b8-7-
InChIKeyVERNSDDIUCIVTQ-FPLPWBNLSA-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 (Z)-3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile?
The IUPAC name of (Z)-3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile (CID 126508992) is (Z)-3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile is CCCS(=O)(=O)/C(C#N)=C\N(C)C.
What is the InChIKey of (Z)-3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile?
The InChIKey is VERNSDDIUCIVTQ-FPLPWBNLSA-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/b8-7-.
What are the key properties of (Z)-3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile?
(Z)-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 (Z)-3-(dimethylamino)-2-propylsulfonylprop-2-enenitrile is sourced from PubChem (CID 126508992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).