9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene

C9H8N2OS — CID 145417873

IUPAC9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
SMILESc1cc2n(n1)CCOc1sccc1-2
InChIInChI=1S/C9H8N2OS/c1-3-10-11-4-5-12-9-7(8(1)11)2-6-13-9/h1-3,6H,4-5H2
InChIKeyDCHVDIQZEUIEKJ-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.00
Rot. Bonds

About 9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene

9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene (PubChem CID 145417873) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene.

Molecular Properties

Compound Name9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
PubChem CID145417873
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
SMILESc1cc2n(n1)CCOc1sccc1-2
InChIInChI=1S/C9H8N2OS/c1-3-10-11-4-5-12-9-7(8(1)11)2-6-13-9/h1-3,6H,4-5H2
InChIKeyDCHVDIQZEUIEKJ-UHFFFAOYSA-N
XLogP2.00
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene with MolForge

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Related Compounds

(2S)-3-(3,5-difluorocyclohex-2-en-1-yl)-2-N-[(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)methyl]propane-1,2-diamine
CID 146829214
4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45594636
N,N-dimethyl-2-[3-[(2-methylpyrazol-3-yl)methyl]thiophen-2-yl]oxyethanamine
CID 21909085
N,N-dimethyl-2-[[3-(2-methylpyrazol-3-yl)thiophen-2-yl]methoxy]ethanamine
CID 91412037
3,12-Dimethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
CID 132250745
Ethane;9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
CID 145417872
1-[2-(4-Methylphenoxy)ethyl]-3-thiophen-3-ylpyrazole
CID 56561846
1-[2-(2,6-Dimethylphenoxy)ethyl]-3-thiophen-3-ylpyrazole
CID 56561949
1-[2-(2-Methylphenoxy)ethyl]-3-thiophen-3-ylpyrazole
CID 56562080
1-(3-Phenoxypropyl)-3-thiophen-3-ylpyrazole
CID 56562081
3-Bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
CID 145417792
3-Chloro-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
CID 145417880

Frequently Asked Questions

What is the IUPAC name of 9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
The IUPAC name of 9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene (CID 145417873) is 9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene.
What is the SMILES notation for 9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
The canonical SMILES for 9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene is c1cc2n(n1)CCOc1sccc1-2.
What is the InChIKey of 9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
The InChIKey is DCHVDIQZEUIEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c1-3-10-11-4-5-12-9-7(8(1)11)2-6-13-9/h1-3,6H,4-5H2.
What are the key properties of 9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene has a molecular weight of 192.24 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene is sourced from PubChem (CID 145417873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).