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

C13H20N2OS — CID 145417872

IUPACethane;9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
SMILESCC.CC.c1cc2n(n1)CCOc1sccc1-2
InChIInChI=1S/C9H8N2OS.2C2H6/c1-3-10-11-4-5-12-9-7(8(1)11)2-6-13-9;2*1-2/h1-3,6H,4-5H2;2*1-2H3
InChIKeyRFRUWDKPLKRSSO-UHFFFAOYSA-N
MW252.38 g/mol
LogP4.06
Rot. Bonds

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

ethane;9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene (PubChem CID 145417872) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is ethane;9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene.

Molecular Properties

Compound Nameethane;9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
PubChem CID145417872
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Nameethane;9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
SMILESCC.CC.c1cc2n(n1)CCOc1sccc1-2
InChIInChI=1S/C9H8N2OS.2C2H6/c1-3-10-11-4-5-12-9-7(8(1)11)2-6-13-9;2*1-2/h1-3,6H,4-5H2;2*1-2H3
InChIKeyRFRUWDKPLKRSSO-UHFFFAOYSA-N
XLogP4.06
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;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-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45207938
4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-methyl-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 45223297
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
1-[(4-Methoxyphenyl)methyl]-5-thiophen-2-ylpyrazole
CID 123818874
3,12-Dimethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
CID 132250745
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

Frequently Asked Questions

What is the IUPAC name of ethane;9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
The IUPAC name of ethane;9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene (CID 145417872) is ethane;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 ethane;9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
The canonical SMILES for ethane;9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene is CC.CC.c1cc2n(n1)CCOc1sccc1-2.
What is the InChIKey of ethane;9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
The InChIKey is RFRUWDKPLKRSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS.2C2H6/c1-3-10-11-4-5-12-9-7(8(1)11)2-6-13-9;2*1-2/h1-3,6H,4-5H2;2*1-2H3.
What are the key properties of ethane;9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
ethane;9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene has a molecular weight of 252.38 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene is sourced from PubChem (CID 145417872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).