2-tert-butylsulfonyl-3-(dimethylamino)prop-2-enenitrile

C9H16N2O2S — CID 1478360

IUPAC2-tert-butylsulfonyl-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)C=C(C#N)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H16N2O2S/c1-9(2,3)14(12,13)8(6-10)7-11(4)5/h7H,1-5H3
InChIKeyLTBCGLYCZPGFOM-UHFFFAOYSA-N
MW216.31 g/mol
LogP1.13
Rot. Bonds2

About 2-tert-butylsulfonyl-3-(dimethylamino)prop-2-enenitrile

2-tert-butylsulfonyl-3-(dimethylamino)prop-2-enenitrile (PubChem CID 1478360) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-tert-butylsulfonyl-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-tert-butylsulfonyl-3-(dimethylamino)prop-2-enenitrile
PubChem CID1478360
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name2-tert-butylsulfonyl-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)C=C(C#N)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H16N2O2S/c1-9(2,3)14(12,13)8(6-10)7-11(4)5/h7H,1-5H3
InChIKeyLTBCGLYCZPGFOM-UHFFFAOYSA-N
XLogP1.13
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.13
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 2-tert-butylsulfonyl-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of 2-tert-butylsulfonyl-3-(dimethylamino)prop-2-enenitrile (CID 1478360) is 2-tert-butylsulfonyl-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for 2-tert-butylsulfonyl-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for 2-tert-butylsulfonyl-3-(dimethylamino)prop-2-enenitrile is CN(C)C=C(C#N)S(=O)(=O)C(C)(C)C.
What is the InChIKey of 2-tert-butylsulfonyl-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is LTBCGLYCZPGFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-9(2,3)14(12,13)8(6-10)7-11(4)5/h7H,1-5H3.
What are the key properties of 2-tert-butylsulfonyl-3-(dimethylamino)prop-2-enenitrile?
2-tert-butylsulfonyl-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 216.31 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonyl-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 1478360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).