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

C11H12N2O2S2 — CID 758945

IUPAC12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC1(C)Cc2c(sc3[nH]c(=S)[nH]c(=O)c23)CO1
InChIInChI=1S/C11H12N2O2S2/c1-11(2)3-5-6(4-15-11)17-9-7(5)8(14)12-10(16)13-9/h3-4H2,1-2H3,(H2,12,13,14,16)
InChIKeyDTXLZUWSIVWRQA-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.50
Rot. Bonds

About 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

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 758945) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 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 Name12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID758945
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Name12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC1(C)Cc2c(sc3[nH]c(=S)[nH]c(=O)c23)CO1
InChIInChI=1S/C11H12N2O2S2/c1-11(2)3-5-6(4-15-11)17-9-7(5)8(14)12-10(16)13-9/h3-4H2,1-2H3,(H2,12,13,14,16)
InChIKeyDTXLZUWSIVWRQA-UHFFFAOYSA-N
XLogP2.50
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,6-dimethyl-2-(methylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 826345
Methyl 3-amino-5-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 4613858
5h-Thieno[2,3-c]pyran-3-carboxamide, 4,7-dihydro-5,5-dimethyl-2-[[(phenylamino)carbonyl]amino]-
CID 777124
2-ethyl-3a,7,7-trimethyl-2,3,3a,4,6,9-hexahydro-7H-pyrano[4',3':4,5]thieno[3,2-e]pyrrolo[1,2-a]pyrimidine-1,5-dione
CID 661588
3-benzyl-6,6-dimethyl-2-sulfanyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 1046983
3-benzyl-6-ethyl-6-methyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 2870135
2-mercapto-7,7-dimethyl-6,7-dihydro-3H-pyrano[3',4':4,5]thieno[3,2-d]pyrimidin-4(9H)-one
CID 3338392
Ethyl 4,7-dihydro-5,5-dimethyl-2-((((2-methyl-2-propen-1-yl)amino)thioxomethyl)amino)-5H-thieno(2,3-c)pyran-3-carboxylate
CID 1130135
3,6,6-trimethyl-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione
CID 1070370
2-(1-ethyl-6,6-dimethyl-2,4-dioxo-5,6-dihydro-1H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-3(2H,4H,8H)-yl)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 17585625
6-Butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 658069
7-ethyl-7-methyl-2-sulfanylidene-6,9-dihydro-1H-pyrano[2,3]thieno[2,4-b]pyrimidin-4-one
CID 2979141

Frequently Asked Questions

What is the IUPAC name of 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 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 758945) is 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 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 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 CC1(C)Cc2c(sc3[nH]c(=S)[nH]c(=O)c23)CO1.
What is the InChIKey of 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 DTXLZUWSIVWRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c1-11(2)3-5-6(4-15-11)17-9-7(5)8(14)12-10(16)13-9/h3-4H2,1-2H3,(H2,12,13,14,16).
What are the key properties of 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?
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 268.36 g/mol, XLogP of 2.50, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 758945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).