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

C14H16N2O2S2 — CID 873167

IUPAC12,12-dimethyl-4-prop-2-enyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESC=CCn1c(=S)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3
InChIInChI=1S/C14H16N2O2S2/c1-4-5-16-12(17)10-8-6-14(2,3)18-7-9(8)20-11(10)15-13(16)19/h4H,1,5-7H2,2-3H3,(H,15,19)
InChIKeyUENJTTGHHLSHLV-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.16
Rot. Bonds2

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

12,12-dimethyl-4-prop-2-enyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 873167) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 12,12-dimethyl-4-prop-2-enyl-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 Name12,12-dimethyl-4-prop-2-enyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID873167
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name12,12-dimethyl-4-prop-2-enyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESC=CCn1c(=S)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3
InChIInChI=1S/C14H16N2O2S2/c1-4-5-16-12(17)10-8-6-14(2,3)18-7-9(8)20-11(10)15-13(16)19/h4H,1,5-7H2,2-3H3,(H,15,19)
InChIKeyUENJTTGHHLSHLV-UHFFFAOYSA-N
XLogP3.16
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 12,12-dimethyl-4-prop-2-enyl-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 12,12-dimethyl-4-prop-2-enyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 873167) is 12,12-dimethyl-4-prop-2-enyl-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 12,12-dimethyl-4-prop-2-enyl-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 12,12-dimethyl-4-prop-2-enyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3.
What is the InChIKey of 12,12-dimethyl-4-prop-2-enyl-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 UENJTTGHHLSHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-4-5-16-12(17)10-8-6-14(2,3)18-7-9(8)20-11(10)15-13(16)19/h4H,1,5-7H2,2-3H3,(H,15,19).
What are the key properties of 12,12-dimethyl-4-prop-2-enyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
12,12-dimethyl-4-prop-2-enyl-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 308.43 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-4-prop-2-enyl-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 873167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).