(2Z,4E)-2-tert-butylsulfanyl-5-morpholin-4-ylpenta-2,4-dienenitrile

C13H20N2OS — CID 118007820

IUPAC(2Z,4E)-2-tert-butylsulfanyl-5-morpholin-4-ylpenta-2,4-dienenitrile
SMILESCC(C)(C)S/C(C#N)=C\C=C\N1CCOCC1
InChIInChI=1S/C13H20N2OS/c1-13(2,3)17-12(11-14)5-4-6-15-7-9-16-10-8-15/h4-6H,7-10H2,1-3H3/b6-4+,12-5-
InChIKeyASOQXPXVZMWRJT-QEVYESBGSA-N
MW252.38 g/mol
LogP2.77
Rot. Bonds3

About (2Z,4E)-2-tert-butylsulfanyl-5-morpholin-4-ylpenta-2,4-dienenitrile

(2Z,4E)-2-tert-butylsulfanyl-5-morpholin-4-ylpenta-2,4-dienenitrile (PubChem CID 118007820) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is (2Z,4E)-2-tert-butylsulfanyl-5-morpholin-4-ylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-2-tert-butylsulfanyl-5-morpholin-4-ylpenta-2,4-dienenitrile
PubChem CID118007820
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name(2Z,4E)-2-tert-butylsulfanyl-5-morpholin-4-ylpenta-2,4-dienenitrile
SMILESCC(C)(C)S/C(C#N)=C\C=C\N1CCOCC1
InChIInChI=1S/C13H20N2OS/c1-13(2,3)17-12(11-14)5-4-6-15-7-9-16-10-8-15/h4-6H,7-10H2,1-3H3/b6-4+,12-5-
InChIKeyASOQXPXVZMWRJT-QEVYESBGSA-N
XLogP2.77
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-tert-butylsulfanyl-5-morpholin-4-ylpenta-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-2-tert-butylsulfanyl-5-morpholin-4-ylpenta-2,4-dienenitrile (CID 118007820) is (2Z,4E)-2-tert-butylsulfanyl-5-morpholin-4-ylpenta-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-2-tert-butylsulfanyl-5-morpholin-4-ylpenta-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-2-tert-butylsulfanyl-5-morpholin-4-ylpenta-2,4-dienenitrile is CC(C)(C)S/C(C#N)=C\C=C\N1CCOCC1.
What is the InChIKey of (2Z,4E)-2-tert-butylsulfanyl-5-morpholin-4-ylpenta-2,4-dienenitrile?
The InChIKey is ASOQXPXVZMWRJT-QEVYESBGSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-13(2,3)17-12(11-14)5-4-6-15-7-9-16-10-8-15/h4-6H,7-10H2,1-3H3/b6-4+,12-5-.
What are the key properties of (2Z,4E)-2-tert-butylsulfanyl-5-morpholin-4-ylpenta-2,4-dienenitrile?
(2Z,4E)-2-tert-butylsulfanyl-5-morpholin-4-ylpenta-2,4-dienenitrile has a molecular weight of 252.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-tert-butylsulfanyl-5-morpholin-4-ylpenta-2,4-dienenitrile is sourced from PubChem (CID 118007820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).