4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene

C12H13NS — CID 15697315

IUPAC4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene
SMILESc1cc2cc3c(nc2s1)CCCCC3
InChIInChI=1S/C12H13NS/c1-2-4-9-8-10-6-7-14-12(10)13-11(9)5-3-1/h6-8H,1-5H2
InChIKeyISOYKYUTVSXAOQ-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.57
Rot. Bonds

About 4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene

4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene (PubChem CID 15697315) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene.

Molecular Properties

Compound Name4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene
PubChem CID15697315
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene
SMILESc1cc2cc3c(nc2s1)CCCCC3
InChIInChI=1S/C12H13NS/c1-2-4-9-8-10-6-7-14-12(10)13-11(9)5-3-1/h6-8H,1-5H2
InChIKeyISOYKYUTVSXAOQ-UHFFFAOYSA-N
XLogP3.57
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene?
The IUPAC name of 4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene (CID 15697315) is 4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene.
What is the SMILES notation for 4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene?
The canonical SMILES for 4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene is c1cc2cc3c(nc2s1)CCCCC3.
What is the InChIKey of 4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene?
The InChIKey is ISOYKYUTVSXAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-2-4-9-8-10-6-7-14-12(10)13-11(9)5-3-1/h6-8H,1-5H2.
What are the key properties of 4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene?
4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene has a molecular weight of 203.31 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene is sourced from PubChem (CID 15697315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).