methyl (3-methyl-1,2,4-thiadiazol-5-yl)methanesulfonate

C5H8N2O3S2 — CID 175157329

IUPACmethyl (3-methyl-1,2,4-thiadiazol-5-yl)methanesulfonate
SMILESCOS(=O)(=O)Cc1nc(C)ns1
InChIInChI=1S/C5H8N2O3S2/c1-4-6-5(11-7-4)3-12(8,9)10-2/h3H2,1-2H3
InChIKeyMVQAWDWVJZCSDR-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.32
Rot. Bonds3

About methyl (3-methyl-1,2,4-thiadiazol-5-yl)methanesulfonate

methyl (3-methyl-1,2,4-thiadiazol-5-yl)methanesulfonate (PubChem CID 175157329) has the molecular formula C5H8N2O3S2 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl (3-methyl-1,2,4-thiadiazol-5-yl)methanesulfonate.

Molecular Properties

Compound Namemethyl (3-methyl-1,2,4-thiadiazol-5-yl)methanesulfonate
PubChem CID175157329
Molecular FormulaC5H8N2O3S2
Molecular Weight208.26 g/mol
Exact Mass208.00
IUPAC Namemethyl (3-methyl-1,2,4-thiadiazol-5-yl)methanesulfonate
SMILESCOS(=O)(=O)Cc1nc(C)ns1
InChIInChI=1S/C5H8N2O3S2/c1-4-6-5(11-7-4)3-12(8,9)10-2/h3H2,1-2H3
InChIKeyMVQAWDWVJZCSDR-UHFFFAOYSA-N
XLogP0.32
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (3-methyl-1,2,4-thiadiazol-5-yl)methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3-methyl-1,2,4-thiadiazol-5-yl)methanesulfonate?
The IUPAC name of methyl (3-methyl-1,2,4-thiadiazol-5-yl)methanesulfonate (CID 175157329) is methyl (3-methyl-1,2,4-thiadiazol-5-yl)methanesulfonate.
What is the SMILES notation for methyl (3-methyl-1,2,4-thiadiazol-5-yl)methanesulfonate?
The canonical SMILES for methyl (3-methyl-1,2,4-thiadiazol-5-yl)methanesulfonate is COS(=O)(=O)Cc1nc(C)ns1.
What is the InChIKey of methyl (3-methyl-1,2,4-thiadiazol-5-yl)methanesulfonate?
The InChIKey is MVQAWDWVJZCSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O3S2/c1-4-6-5(11-7-4)3-12(8,9)10-2/h3H2,1-2H3.
What are the key properties of methyl (3-methyl-1,2,4-thiadiazol-5-yl)methanesulfonate?
methyl (3-methyl-1,2,4-thiadiazol-5-yl)methanesulfonate has a molecular weight of 208.26 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3-methyl-1,2,4-thiadiazol-5-yl)methanesulfonate is sourced from PubChem (CID 175157329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).