2-thia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene

C10H11NS — CID 18732241

IUPAC2-thia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene
SMILESc1cc2c3c(c1)SCC3CNC2
InChIInChI=1S/C10H11NS/c1-2-7-4-11-5-8-6-12-9(3-1)10(7)8/h1-3,8,11H,4-6H2
InChIKeyBHNWSHWKAJOBOC-UHFFFAOYSA-N
MW177.27 g/mol
LogP1.98
Rot. Bonds

About 2-thia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene

2-thia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene (PubChem CID 18732241) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 2-thia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene.

Molecular Properties

Compound Name2-thia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene
PubChem CID18732241
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name2-thia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene
SMILESc1cc2c3c(c1)SCC3CNC2
InChIInChI=1S/C10H11NS/c1-2-7-4-11-5-8-6-12-9(3-1)10(7)8/h1-3,8,11H,4-6H2
InChIKeyBHNWSHWKAJOBOC-UHFFFAOYSA-N
XLogP1.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-thia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene?
The IUPAC name of 2-thia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene (CID 18732241) is 2-thia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene.
What is the SMILES notation for 2-thia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene?
The canonical SMILES for 2-thia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene is c1cc2c3c(c1)SCC3CNC2.
What is the InChIKey of 2-thia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene?
The InChIKey is BHNWSHWKAJOBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-2-7-4-11-5-8-6-12-9(3-1)10(7)8/h1-3,8,11H,4-6H2.
What are the key properties of 2-thia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene?
2-thia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene has a molecular weight of 177.27 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene is sourced from PubChem (CID 18732241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).