3-methyl-5-(tritiosulfonylmethyl)-1,2,4-thiadiazole

C4H6N2O2S2 — CID 58665798

IUPAC3-methyl-5-(tritiosulfonylmethyl)-1,2,4-thiadiazole
SMILES[3H]S(=O)(=O)Cc1nc(C)ns1
InChIInChI=1S/C4H6N2O2S2/c1-3-5-4(9-6-3)2-10(7)8/h10H,2H2,1H3/i10T
InChIKeyQNYWZZNTASKDTR-OAWTUDSLSA-N
MW180.25 g/mol
LogP-0.04
Rot. Bonds2

About 3-methyl-5-(tritiosulfonylmethyl)-1,2,4-thiadiazole

3-methyl-5-(tritiosulfonylmethyl)-1,2,4-thiadiazole (PubChem CID 58665798) has the molecular formula C4H6N2O2S2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-methyl-5-(tritiosulfonylmethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methyl-5-(tritiosulfonylmethyl)-1,2,4-thiadiazole
PubChem CID58665798
Molecular FormulaC4H6N2O2S2
Molecular Weight180.25 g/mol
Exact Mass180.00
IUPAC Name3-methyl-5-(tritiosulfonylmethyl)-1,2,4-thiadiazole
SMILES[3H]S(=O)(=O)Cc1nc(C)ns1
InChIInChI=1S/C4H6N2O2S2/c1-3-5-4(9-6-3)2-10(7)8/h10H,2H2,1H3/i10T
InChIKeyQNYWZZNTASKDTR-OAWTUDSLSA-N
XLogP-0.04
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(tritiosulfonylmethyl)-1,2,4-thiadiazole?
The IUPAC name of 3-methyl-5-(tritiosulfonylmethyl)-1,2,4-thiadiazole (CID 58665798) is 3-methyl-5-(tritiosulfonylmethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-methyl-5-(tritiosulfonylmethyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-methyl-5-(tritiosulfonylmethyl)-1,2,4-thiadiazole is [3H]S(=O)(=O)Cc1nc(C)ns1.
What is the InChIKey of 3-methyl-5-(tritiosulfonylmethyl)-1,2,4-thiadiazole?
The InChIKey is QNYWZZNTASKDTR-OAWTUDSLSA-N. The full InChI is InChI=1S/C4H6N2O2S2/c1-3-5-4(9-6-3)2-10(7)8/h10H,2H2,1H3/i10T.
What are the key properties of 3-methyl-5-(tritiosulfonylmethyl)-1,2,4-thiadiazole?
3-methyl-5-(tritiosulfonylmethyl)-1,2,4-thiadiazole has a molecular weight of 180.25 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(tritiosulfonylmethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 58665798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).