3-methyl-4-methylsulfonyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

C10H9N3O2S2 — CID 146253381

IUPAC3-methyl-4-methylsulfonyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESCn1c(S(C)(=O)=O)nc2cnc3ccsc3c21
InChIInChI=1S/C10H9N3O2S2/c1-13-8-7(12-10(13)17(2,14)15)5-11-6-3-4-16-9(6)8/h3-5H,1-2H3
InChIKeyMLSIWVZVFNQXAN-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.59
Rot. Bonds1

About 3-methyl-4-methylsulfonyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

3-methyl-4-methylsulfonyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (PubChem CID 146253381) has the molecular formula C10H9N3O2S2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-methyl-4-methylsulfonyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.

Molecular Properties

Compound Name3-methyl-4-methylsulfonyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
PubChem CID146253381
Molecular FormulaC10H9N3O2S2
Molecular Weight267.33 g/mol
Exact Mass267.01
IUPAC Name3-methyl-4-methylsulfonyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESCn1c(S(C)(=O)=O)nc2cnc3ccsc3c21
InChIInChI=1S/C10H9N3O2S2/c1-13-8-7(12-10(13)17(2,14)15)5-11-6-3-4-16-9(6)8/h3-5H,1-2H3
InChIKeyMLSIWVZVFNQXAN-UHFFFAOYSA-N
XLogP1.59
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-methylsulfonyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The IUPAC name of 3-methyl-4-methylsulfonyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (CID 146253381) is 3-methyl-4-methylsulfonyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.
What is the SMILES notation for 3-methyl-4-methylsulfonyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The canonical SMILES for 3-methyl-4-methylsulfonyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is Cn1c(S(C)(=O)=O)nc2cnc3ccsc3c21.
What is the InChIKey of 3-methyl-4-methylsulfonyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The InChIKey is MLSIWVZVFNQXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S2/c1-13-8-7(12-10(13)17(2,14)15)5-11-6-3-4-16-9(6)8/h3-5H,1-2H3.
What are the key properties of 3-methyl-4-methylsulfonyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
3-methyl-4-methylsulfonyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene has a molecular weight of 267.33 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylsulfonyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is sourced from PubChem (CID 146253381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).