2-tert-butylsulfonyl-3-morpholin-4-ylprop-2-enenitrile

C11H18N2O3S — CID 3754228

IUPAC2-tert-butylsulfonyl-3-morpholin-4-ylprop-2-enenitrile
SMILESCC(C)(C)S(=O)(=O)C(C#N)=CN1CCOCC1
InChIInChI=1S/C11H18N2O3S/c1-11(2,3)17(14,15)10(8-12)9-13-4-6-16-7-5-13/h9H,4-7H2,1-3H3
InChIKeyLWLPEZRPPQYCEI-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.90
Rot. Bonds2

About 2-tert-butylsulfonyl-3-morpholin-4-ylprop-2-enenitrile

2-tert-butylsulfonyl-3-morpholin-4-ylprop-2-enenitrile (PubChem CID 3754228) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-tert-butylsulfonyl-3-morpholin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-tert-butylsulfonyl-3-morpholin-4-ylprop-2-enenitrile
PubChem CID3754228
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-tert-butylsulfonyl-3-morpholin-4-ylprop-2-enenitrile
SMILESCC(C)(C)S(=O)(=O)C(C#N)=CN1CCOCC1
InChIInChI=1S/C11H18N2O3S/c1-11(2,3)17(14,15)10(8-12)9-13-4-6-16-7-5-13/h9H,4-7H2,1-3H3
InChIKeyLWLPEZRPPQYCEI-UHFFFAOYSA-N
XLogP0.90
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-morpholin-4-ylprop-2-enenitrile?
The IUPAC name of 2-tert-butylsulfonyl-3-morpholin-4-ylprop-2-enenitrile (CID 3754228) is 2-tert-butylsulfonyl-3-morpholin-4-ylprop-2-enenitrile.
What is the SMILES notation for 2-tert-butylsulfonyl-3-morpholin-4-ylprop-2-enenitrile?
The canonical SMILES for 2-tert-butylsulfonyl-3-morpholin-4-ylprop-2-enenitrile is CC(C)(C)S(=O)(=O)C(C#N)=CN1CCOCC1.
What is the InChIKey of 2-tert-butylsulfonyl-3-morpholin-4-ylprop-2-enenitrile?
The InChIKey is LWLPEZRPPQYCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-11(2,3)17(14,15)10(8-12)9-13-4-6-16-7-5-13/h9H,4-7H2,1-3H3.
What are the key properties of 2-tert-butylsulfonyl-3-morpholin-4-ylprop-2-enenitrile?
2-tert-butylsulfonyl-3-morpholin-4-ylprop-2-enenitrile has a molecular weight of 258.34 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonyl-3-morpholin-4-ylprop-2-enenitrile is sourced from PubChem (CID 3754228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).