ethane;8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C16H24N2S — CID 123231832

IUPACethane;8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC.CC.CC.c1cc2c(cn1)sc1ccncc12
InChIInChI=1S/C10H6N2S.3C2H6/c1-3-12-6-10-7(1)8-5-11-4-2-9(8)13-10;3*1-2/h1-6H;3*1-2H3
InChIKeyMPYJAWWSLYOZHH-UHFFFAOYSA-N
MW276.45 g/mol
LogP5.92
Rot. Bonds

About ethane;8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

ethane;8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 123231832) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is ethane;8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Nameethane;8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID123231832
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Nameethane;8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC.CC.CC.c1cc2c(cn1)sc1ccncc12
InChIInChI=1S/C10H6N2S.3C2H6/c1-3-12-6-10-7(1)8-5-11-4-2-9(8)13-10;3*1-2/h1-6H;3*1-2H3
InChIKeyMPYJAWWSLYOZHH-UHFFFAOYSA-N
XLogP5.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.45
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 12534759
5-methyl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 155076365
[1]benzothiolo[2,3-c]pyridin-7-amine
CID 118861170
17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 156501515
2,3-dibromothieno[3,2-c]pyridine
CID 626243
6-tetraphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine
CID 137067026
12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 168746887
[1]benzothiolo[2,3-c]pyridin-5-amine
CID 134527506
N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-6-amine
CID 166860561
N-[4-([1]benzothiolo[3,2-c]pyridin-7-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 166860803
5-quinolin-2-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 168746572
11,13-dimethyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 155661891

Frequently Asked Questions

What is the IUPAC name of ethane;8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of ethane;8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 123231832) is ethane;8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for ethane;8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for ethane;8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CC.CC.CC.c1cc2c(cn1)sc1ccncc12.
What is the InChIKey of ethane;8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is MPYJAWWSLYOZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2S.3C2H6/c1-3-12-6-10-7(1)8-5-11-4-2-9(8)13-10;3*1-2/h1-6H;3*1-2H3.
What are the key properties of ethane;8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
ethane;8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 276.45 g/mol, XLogP of 5.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 123231832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).