4-ethyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C13H16N2O2S2 — CID 867987

IUPAC4-ethyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCn1c(=S)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3
InChIInChI=1S/C13H16N2O2S2/c1-4-15-11(16)9-7-5-13(2,3)17-6-8(7)19-10(9)14-12(15)18/h4-6H2,1-3H3,(H,14,18)
InChIKeyUSIKSLUEABCMSZ-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.99
Rot. Bonds1

About 4-ethyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

4-ethyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 867987) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 4-ethyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name4-ethyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID867987
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name4-ethyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCn1c(=S)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3
InChIInChI=1S/C13H16N2O2S2/c1-4-15-11(16)9-7-5-13(2,3)17-6-8(7)19-10(9)14-12(15)18/h4-6H2,1-3H3,(H,14,18)
InChIKeyUSIKSLUEABCMSZ-UHFFFAOYSA-N
XLogP2.99
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 4-ethyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 867987) is 4-ethyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 4-ethyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 4-ethyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CCn1c(=S)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3.
What is the InChIKey of 4-ethyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is USIKSLUEABCMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-4-15-11(16)9-7-5-13(2,3)17-6-8(7)19-10(9)14-12(15)18/h4-6H2,1-3H3,(H,14,18).
What are the key properties of 4-ethyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
4-ethyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 296.42 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 867987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).