1-(3-methylsulfanylphenyl)diazinan-3-one

C11H14N2OS — CID 19911352

IUPAC1-(3-methylsulfanylphenyl)diazinan-3-one
SMILESCSc1cccc(N2CCCC(=O)N2)c1
InChIInChI=1S/C11H14N2OS/c1-15-10-5-2-4-9(8-10)13-7-3-6-11(14)12-13/h2,4-5,8H,3,6-7H2,1H3,(H,12,14)
InChIKeyKGVNWICKNUKPPC-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.04
Rot. Bonds2

About 1-(3-methylsulfanylphenyl)diazinan-3-one

1-(3-methylsulfanylphenyl)diazinan-3-one (PubChem CID 19911352) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)diazinan-3-one.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)diazinan-3-one
PubChem CID19911352
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name1-(3-methylsulfanylphenyl)diazinan-3-one
SMILESCSc1cccc(N2CCCC(=O)N2)c1
InChIInChI=1S/C11H14N2OS/c1-15-10-5-2-4-9(8-10)13-7-3-6-11(14)12-13/h2,4-5,8H,3,6-7H2,1H3,(H,12,14)
InChIKeyKGVNWICKNUKPPC-UHFFFAOYSA-N
XLogP2.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)diazinan-3-one?
The IUPAC name of 1-(3-methylsulfanylphenyl)diazinan-3-one (CID 19911352) is 1-(3-methylsulfanylphenyl)diazinan-3-one.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)diazinan-3-one?
The canonical SMILES for 1-(3-methylsulfanylphenyl)diazinan-3-one is CSc1cccc(N2CCCC(=O)N2)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)diazinan-3-one?
The InChIKey is KGVNWICKNUKPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-15-10-5-2-4-9(8-10)13-7-3-6-11(14)12-13/h2,4-5,8H,3,6-7H2,1H3,(H,12,14).
What are the key properties of 1-(3-methylsulfanylphenyl)diazinan-3-one?
1-(3-methylsulfanylphenyl)diazinan-3-one has a molecular weight of 222.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)diazinan-3-one is sourced from PubChem (CID 19911352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).