3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide

C10H8N2OS — CID 54433913

IUPAC3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide
SMILESO=S1Nc2cccc3cccc(c23)N1
InChIInChI=1S/C10H8N2OS/c13-14-11-8-5-1-3-7-4-2-6-9(12-14)10(7)8/h1-6,11-12H
InChIKeyWJKFKAPJXBFDHO-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.26
Rot. Bonds

About 3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide

3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide (PubChem CID 54433913) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide.

Molecular Properties

Compound Name3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide
PubChem CID54433913
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide
SMILESO=S1Nc2cccc3cccc(c23)N1
InChIInChI=1S/C10H8N2OS/c13-14-11-8-5-1-3-7-4-2-6-9(12-14)10(7)8/h1-6,11-12H
InChIKeyWJKFKAPJXBFDHO-UHFFFAOYSA-N
XLogP2.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide with MolForge

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Related Compounds

2,3-Dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine
CID 46868449
N-methyl-1,3-dihydroperimidin-2-imine;hydrochloride
CID 137007043
2-phenyl-2,3-dihydro-1H-perimidine
CID 760601
2,3lambda4,4-trithiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide
CID 11264914
pyrene;dihydrobromide
CID 172822251
pyrene;zirconium
CID 175873743
spiro[2,4-diaza-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-9-boranuidabicyclo[3.3.1]nonane]
CID 134880062
ethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 91474552
2,6-bis(2,3-dihydro-1H-perimidin-2-yl)phenol
CID 102039871
3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 71306564
3-(2-methylpropyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 102313638
2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one
CID 2868939

Frequently Asked Questions

What is the IUPAC name of 3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide?
The IUPAC name of 3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide (CID 54433913) is 3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide.
What is the SMILES notation for 3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide?
The canonical SMILES for 3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide is O=S1Nc2cccc3cccc(c23)N1.
What is the InChIKey of 3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide?
The InChIKey is WJKFKAPJXBFDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c13-14-11-8-5-1-3-7-4-2-6-9(12-14)10(7)8/h1-6,11-12H.
What are the key properties of 3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide?
3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide has a molecular weight of 204.25 g/mol, XLogP of 2.26, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide is sourced from PubChem (CID 54433913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).