2-[(2-chloro-4-ethyl-6-methylcyclohexyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one

C15H27ClN2OS — CID 91357202

IUPAC2-[(2-chloro-4-ethyl-6-methylcyclohexyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one
SMILESCCC1CC(C)C(CSC2NC(=O)CC(C)N2)C(Cl)C1
InChIInChI=1S/C15H27ClN2OS/c1-4-11-5-9(2)12(13(16)7-11)8-20-15-17-10(3)6-14(19)18-15/h9-13,15,17H,4-8H2,1-3H3,(H,18,19)
InChIKeyJOQUEZMKJCGKKE-UHFFFAOYSA-N
MW318.91 g/mol
LogP3.18
Rot. Bonds4

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

2-[(2-chloro-4-ethyl-6-methylcyclohexyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one (PubChem CID 91357202) has the molecular formula C15H27ClN2OS and a molecular weight of 318.91 g/mol. Its IUPAC name is 2-[(2-chloro-4-ethyl-6-methylcyclohexyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-[(2-chloro-4-ethyl-6-methylcyclohexyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one
PubChem CID91357202
Molecular FormulaC15H27ClN2OS
Molecular Weight318.91 g/mol
Exact Mass318.15
IUPAC Name2-[(2-chloro-4-ethyl-6-methylcyclohexyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one
SMILESCCC1CC(C)C(CSC2NC(=O)CC(C)N2)C(Cl)C1
InChIInChI=1S/C15H27ClN2OS/c1-4-11-5-9(2)12(13(16)7-11)8-20-15-17-10(3)6-14(19)18-15/h9-13,15,17H,4-8H2,1-3H3,(H,18,19)
InChIKeyJOQUEZMKJCGKKE-UHFFFAOYSA-N
XLogP3.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.91
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-ethyl-6-methylcyclohexyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one?
The IUPAC name of 2-[(2-chloro-4-ethyl-6-methylcyclohexyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one (CID 91357202) is 2-[(2-chloro-4-ethyl-6-methylcyclohexyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 2-[(2-chloro-4-ethyl-6-methylcyclohexyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one?
The canonical SMILES for 2-[(2-chloro-4-ethyl-6-methylcyclohexyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one is CCC1CC(C)C(CSC2NC(=O)CC(C)N2)C(Cl)C1.
What is the InChIKey of 2-[(2-chloro-4-ethyl-6-methylcyclohexyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one?
The InChIKey is JOQUEZMKJCGKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClN2OS/c1-4-11-5-9(2)12(13(16)7-11)8-20-15-17-10(3)6-14(19)18-15/h9-13,15,17H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[(2-chloro-4-ethyl-6-methylcyclohexyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one?
2-[(2-chloro-4-ethyl-6-methylcyclohexyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one has a molecular weight of 318.91 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-ethyl-6-methylcyclohexyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 91357202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).