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

C5H8N2O3S3 — CID 174251442

IUPAC2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-sulfanylethanesulfonic acid
SMILESCc1nnc(C(S)CS(=O)(=O)O)s1
InChIInChI=1S/C5H8N2O3S3/c1-3-6-7-5(12-3)4(11)2-13(8,9)10/h4,11H,2H2,1H3,(H,8,9,10)
InChIKeyHYUANAOXLCSJEQ-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.71
Rot. Bonds3

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

2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-sulfanylethanesulfonic acid (PubChem CID 174251442) has the molecular formula C5H8N2O3S3 and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-sulfanylethanesulfonic acid.

Molecular Properties

Compound Name2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-sulfanylethanesulfonic acid
PubChem CID174251442
Molecular FormulaC5H8N2O3S3
Molecular Weight240.33 g/mol
Exact Mass239.97
IUPAC Name2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-sulfanylethanesulfonic acid
SMILESCc1nnc(C(S)CS(=O)(=O)O)s1
InChIInChI=1S/C5H8N2O3S3/c1-3-6-7-5(12-3)4(11)2-13(8,9)10/h4,11H,2H2,1H3,(H,8,9,10)
InChIKeyHYUANAOXLCSJEQ-UHFFFAOYSA-N
XLogP0.71
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-sulfanylethanesulfonic acid?
The IUPAC name of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-sulfanylethanesulfonic acid (CID 174251442) is 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-sulfanylethanesulfonic acid.
What is the SMILES notation for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-sulfanylethanesulfonic acid?
The canonical SMILES for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-sulfanylethanesulfonic acid is Cc1nnc(C(S)CS(=O)(=O)O)s1.
What is the InChIKey of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-sulfanylethanesulfonic acid?
The InChIKey is HYUANAOXLCSJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O3S3/c1-3-6-7-5(12-3)4(11)2-13(8,9)10/h4,11H,2H2,1H3,(H,8,9,10).
What are the key properties of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-sulfanylethanesulfonic acid?
2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-sulfanylethanesulfonic acid has a molecular weight of 240.33 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-sulfanylethanesulfonic acid is sourced from PubChem (CID 174251442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).