2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one

C12H15ClN2OS — CID 78175937

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one
SMILESCC1CC(=O)NC(SCc2ccccc2Cl)N1
InChIInChI=1S/C12H15ClN2OS/c1-8-6-11(16)15-12(14-8)17-7-9-4-2-3-5-10(9)13/h2-5,8,12,14H,6-7H2,1H3,(H,15,16)
InChIKeyMHGNZPOKGGPLNJ-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.35
Rot. Bonds3

About 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one

2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one (PubChem CID 78175937) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one
PubChem CID78175937
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one
SMILESCC1CC(=O)NC(SCc2ccccc2Cl)N1
InChIInChI=1S/C12H15ClN2OS/c1-8-6-11(16)15-12(14-8)17-7-9-4-2-3-5-10(9)13/h2-5,8,12,14H,6-7H2,1H3,(H,15,16)
InChIKeyMHGNZPOKGGPLNJ-UHFFFAOYSA-N
XLogP2.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one (CID 78175937) is 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one is CC1CC(=O)NC(SCc2ccccc2Cl)N1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one?
The InChIKey is MHGNZPOKGGPLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-8-6-11(16)15-12(14-8)17-7-9-4-2-3-5-10(9)13/h2-5,8,12,14H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one?
2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one has a molecular weight of 270.78 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 78175937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).