(Z)-4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbut-2-enenitrile

C11H18N2S — CID 165441935

IUPAC(Z)-4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbut-2-enenitrile
SMILESC/C(C#N)=C/CN1CC(C)SC(C)C1
InChIInChI=1S/C11H18N2S/c1-9(6-12)4-5-13-7-10(2)14-11(3)8-13/h4,10-11H,5,7-8H2,1-3H3/b9-4-
InChIKeyQWHDMSOMFCPGIU-WTKPLQERSA-N
MW210.35 g/mol
LogP2.28
Rot. Bonds2

About (Z)-4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbut-2-enenitrile

(Z)-4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbut-2-enenitrile (PubChem CID 165441935) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is (Z)-4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbut-2-enenitrile
PubChem CID165441935
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name(Z)-4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbut-2-enenitrile
SMILESC/C(C#N)=C/CN1CC(C)SC(C)C1
InChIInChI=1S/C11H18N2S/c1-9(6-12)4-5-13-7-10(2)14-11(3)8-13/h4,10-11H,5,7-8H2,1-3H3/b9-4-
InChIKeyQWHDMSOMFCPGIU-WTKPLQERSA-N
XLogP2.28
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbut-2-enenitrile?
The IUPAC name of (Z)-4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbut-2-enenitrile (CID 165441935) is (Z)-4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbut-2-enenitrile.
What is the SMILES notation for (Z)-4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbut-2-enenitrile?
The canonical SMILES for (Z)-4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbut-2-enenitrile is C/C(C#N)=C/CN1CC(C)SC(C)C1.
What is the InChIKey of (Z)-4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbut-2-enenitrile?
The InChIKey is QWHDMSOMFCPGIU-WTKPLQERSA-N. The full InChI is InChI=1S/C11H18N2S/c1-9(6-12)4-5-13-7-10(2)14-11(3)8-13/h4,10-11H,5,7-8H2,1-3H3/b9-4-.
What are the key properties of (Z)-4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbut-2-enenitrile?
(Z)-4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbut-2-enenitrile has a molecular weight of 210.35 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbut-2-enenitrile is sourced from PubChem (CID 165441935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).