6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]diazinan-3-one

C13H16N2OS — CID 70437537

IUPAC6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]diazinan-3-one
SMILESCSc1ccc(/C=C/C2CCC(=O)NN2)cc1
InChIInChI=1S/C13H16N2OS/c1-17-12-7-3-10(4-8-12)2-5-11-6-9-13(16)15-14-11/h2-5,7-8,11,14H,6,9H2,1H3,(H,15,16)/b5-2+
InChIKeyHEJICEAEDWNWGB-GORDUTHDSA-N
MW248.35 g/mol
LogP2.20
Rot. Bonds3

About 6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]diazinan-3-one

6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]diazinan-3-one (PubChem CID 70437537) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]diazinan-3-one.

Molecular Properties

Compound Name6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]diazinan-3-one
PubChem CID70437537
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]diazinan-3-one
SMILESCSc1ccc(/C=C/C2CCC(=O)NN2)cc1
InChIInChI=1S/C13H16N2OS/c1-17-12-7-3-10(4-8-12)2-5-11-6-9-13(16)15-14-11/h2-5,7-8,11,14H,6,9H2,1H3,(H,15,16)/b5-2+
InChIKeyHEJICEAEDWNWGB-GORDUTHDSA-N
XLogP2.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]diazinan-3-one?
The IUPAC name of 6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]diazinan-3-one (CID 70437537) is 6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]diazinan-3-one.
What is the SMILES notation for 6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]diazinan-3-one?
The canonical SMILES for 6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]diazinan-3-one is CSc1ccc(/C=C/C2CCC(=O)NN2)cc1.
What is the InChIKey of 6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]diazinan-3-one?
The InChIKey is HEJICEAEDWNWGB-GORDUTHDSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-17-12-7-3-10(4-8-12)2-5-11-6-9-13(16)15-14-11/h2-5,7-8,11,14H,6,9H2,1H3,(H,15,16)/b5-2+.
What are the key properties of 6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]diazinan-3-one?
6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]diazinan-3-one has a molecular weight of 248.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]diazinan-3-one is sourced from PubChem (CID 70437537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).