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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Related Compounds

(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-morpholin-4-ylprop-2-enenitrile
CID 108841053
2,2,5,5-tetramethyl-4-(morpholin-4-ylmethylidene)hexan-3-one
CID 71319313
(2Z,4E)-2-tert-butylsulfanyl-5-morpholin-4-ylpenta-2,4-dienenitrile
CID 118007820
2-cyano-3-morpholin-4-yl-N-propylprop-2-enamide
CID 71946765
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-morpholin-4-ylprop-2-enamide
CID 108844368
methane;(Z)-3-morpholin-4-ylprop-2-enenitrile;4,4,4-trifluoro-2-(morpholin-4-ylmethylidene)-3-oxobutanenitrile
CID 160645574
(Z)-2-cyano-3-morpholin-4-yl-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851082
1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbaldehyde
CID 86143378
4-(1-tert-butylsulfonyl-1-diazo-3-methylbutan-2-yl)morpholine
CID 134925124
(Z)-3-(3,5-dimethylpiperidin-1-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843695
2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile
CID 71359992
(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863245

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).