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

C11H12N2O2S2 — CID 3338392

IUPAC11,11-dimethyl-4-sulfanylidene-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-one
SMILESCC1(C)Cc2sc3c(=O)[nH]c(=S)[nH]c3c2CO1
InChIInChI=1S/C11H12N2O2S2/c1-11(2)3-6-5(4-15-11)7-8(17-6)9(14)13-10(16)12-7/h3-4H2,1-2H3,(H2,12,13,14,16)
InChIKeyXZNZCNRLRSZRLY-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.50
Rot. Bonds

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

11,11-dimethyl-4-sulfanylidene-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-one (PubChem CID 3338392) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 11,11-dimethyl-4-sulfanylidene-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-one.

Molecular Properties

Compound Name11,11-dimethyl-4-sulfanylidene-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-one
PubChem CID3338392
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Name11,11-dimethyl-4-sulfanylidene-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-one
SMILESCC1(C)Cc2sc3c(=O)[nH]c(=S)[nH]c3c2CO1
InChIInChI=1S/C11H12N2O2S2/c1-11(2)3-6-5(4-15-11)7-8(17-6)9(14)13-10(16)12-7/h3-4H2,1-2H3,(H2,12,13,14,16)
InChIKeyXZNZCNRLRSZRLY-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-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 758945
Spiro[cyclohexane-1,2'-(1,2,3,4-tetrahydro-1-oxo-5-methyl-7-ethoxycarbonylthieno[3,4-d]pyrimidine)]
CID 659774
Ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate
CID 939696
7-ethyl-7-methyl-2-(propylsulfanyl)-6,9-dihydro-7H-pyrano[3',4':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CID 135433276
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
Ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,2,3,4-tetrahydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 659626
7-ethyl-7-methyl-2-sulfanylidene-6,9-dihydro-1H-pyrano[2,3]thieno[2,4-b]pyrimidin-4-one
CID 2979141
Ethyl 2-butyl-4-hydroxy-2,5-dimethyl-1,2-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 3248765
4-Fluoro-12,12-dimethyl-5-methylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 144752437
3-isobutyl-6,6-dimethyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 711330
3-ethyl-6,6-dimethyl-2-sulfanyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 867987
6,6-dimethyl-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione
CID 911910

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-4-sulfanylidene-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-one?
The IUPAC name of 11,11-dimethyl-4-sulfanylidene-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-one (CID 3338392) is 11,11-dimethyl-4-sulfanylidene-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-one.
What is the SMILES notation for 11,11-dimethyl-4-sulfanylidene-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-one?
The canonical SMILES for 11,11-dimethyl-4-sulfanylidene-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-one is CC1(C)Cc2sc3c(=O)[nH]c(=S)[nH]c3c2CO1.
What is the InChIKey of 11,11-dimethyl-4-sulfanylidene-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-one?
The InChIKey is XZNZCNRLRSZRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c1-11(2)3-6-5(4-15-11)7-8(17-6)9(14)13-10(16)12-7/h3-4H2,1-2H3,(H2,12,13,14,16).
What are the key properties of 11,11-dimethyl-4-sulfanylidene-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-one?
11,11-dimethyl-4-sulfanylidene-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-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 11,11-dimethyl-4-sulfanylidene-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-one is sourced from PubChem (CID 3338392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).