7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene

C15H18N2OS — CID 130360331

IUPAC7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
SMILESCC1(C)CC(C2c3sccc3-c3cncn32)CCO1
InChIInChI=1S/C15H18N2OS/c1-15(2)7-10(3-5-18-15)13-14-11(4-6-19-14)12-8-16-9-17(12)13/h4,6,8-10,13H,3,5,7H2,1-2H3
InChIKeyDNFHKXMNFFVPBI-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.72
Rot. Bonds1

About 7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene

7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene (PubChem CID 130360331) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene.

Molecular Properties

Compound Name7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
PubChem CID130360331
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
SMILESCC1(C)CC(C2c3sccc3-c3cncn32)CCO1
InChIInChI=1S/C15H18N2OS/c1-15(2)7-10(3-5-18-15)13-14-11(4-6-19-14)12-8-16-9-17(12)13/h4,6,8-10,13H,3,5,7H2,1-2H3
InChIKeyDNFHKXMNFFVPBI-UHFFFAOYSA-N
XLogP3.72
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7S)-7-(4-methylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 161321175
(7R)-7-(3,3-difluorocyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360306
7-[(1S)-3,3-difluorocyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360317
(7S)-7-[(3S)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 159855369
(7R)-7-(4-phenylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360775
7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360722
cis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol
CID 130360648
(1S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclohexan-1-ol
CID 130360287
(7R)-7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-[(1R,3S)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7S)-7-[(1S,3R)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7S)-7-[(1S,3S)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-[(3R)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7S)-7-[(3R)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-[(3S)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7S)-7-[(3S)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 161258127
(7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360636
5-(3,3-dimethylcyclobutyl)-5H-imidazo[5,1-a]isoindole
CID 137374403
(7R)-7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360275

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The IUPAC name of 7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene (CID 130360331) is 7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene.
What is the SMILES notation for 7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The canonical SMILES for 7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene is CC1(C)CC(C2c3sccc3-c3cncn32)CCO1.
What is the InChIKey of 7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The InChIKey is DNFHKXMNFFVPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-15(2)7-10(3-5-18-15)13-14-11(4-6-19-14)12-8-16-9-17(12)13/h4,6,8-10,13H,3,5,7H2,1-2H3.
What are the key properties of 7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene has a molecular weight of 274.39 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene is sourced from PubChem (CID 130360331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).