cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate

C36H48N4O8S2 — CID 158698895

IUPACcyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
SMILESCN1C(=O)C(CC(=O)OC2CCCCC2)(C2C=CCC2)C(=O)NC1=S.CN1C(=O)C(CC(=O)OC2CCCCC2)(C2C=CCC2)C(=O)NC1=S
InChIInChI=1S/2C18H24N2O4S/c2*1-20-16(23)18(12-7-5-6-8-12,15(22)19-17(20)25)11-14(21)24-13-9-3-2-4-10-13/h2*5,7,12-13H,2-4,6,8-11H2,1H3,(H,19,22,25)
InChIKeyIHGZSNNLXRGZQC-UHFFFAOYSA-N
MW728.93 g/mol
LogP4.16
Rot. Bonds8

About cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate

cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate (PubChem CID 158698895) has the molecular formula C36H48N4O8S2 and a molecular weight of 728.93 g/mol. Its IUPAC name is cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate.

Molecular Properties

Compound Namecyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
PubChem CID158698895
Molecular FormulaC36H48N4O8S2
Molecular Weight728.93 g/mol
Exact Mass728.29
IUPAC Namecyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
SMILESCN1C(=O)C(CC(=O)OC2CCCCC2)(C2C=CCC2)C(=O)NC1=S.CN1C(=O)C(CC(=O)OC2CCCCC2)(C2C=CCC2)C(=O)NC1=S
InChIInChI=1S/2C18H24N2O4S/c2*1-20-16(23)18(12-7-5-6-8-12,15(22)19-17(20)25)11-14(21)24-13-9-3-2-4-10-13/h2*5,7,12-13H,2-4,6,8-11H2,1H3,(H,19,22,25)
InChIKeyIHGZSNNLXRGZQC-UHFFFAOYSA-N
XLogP4.16
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.93
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The IUPAC name of cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate (CID 158698895) is cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate.
What is the SMILES notation for cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The canonical SMILES for cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate is CN1C(=O)C(CC(=O)OC2CCCCC2)(C2C=CCC2)C(=O)NC1=S.CN1C(=O)C(CC(=O)OC2CCCCC2)(C2C=CCC2)C(=O)NC1=S.
What is the InChIKey of cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The InChIKey is IHGZSNNLXRGZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H24N2O4S/c2*1-20-16(23)18(12-7-5-6-8-12,15(22)19-17(20)25)11-14(21)24-13-9-3-2-4-10-13/h2*5,7,12-13H,2-4,6,8-11H2,1H3,(H,19,22,25).
What are the key properties of cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate has a molecular weight of 728.93 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate is sourced from PubChem (CID 158698895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).