3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonic acid

C16H22N2O3S4 — CID 59310330

IUPAC3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonic acid
SMILESCCC(C)c1ccc(CSc2nnc(SCCCS(=O)(=O)O)s2)cc1
InChIInChI=1S/C16H22N2O3S4/c1-3-12(2)14-7-5-13(6-8-14)11-23-16-18-17-15(24-16)22-9-4-10-25(19,20)21/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,20,21)
InChIKeyGDLBETYSNHMCQO-UHFFFAOYSA-N
MW418.63 g/mol
LogP4.71
Rot. Bonds10

About 3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonic acid

3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonic acid (PubChem CID 59310330) has the molecular formula C16H22N2O3S4 and a molecular weight of 418.63 g/mol. Its IUPAC name is 3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonic acid
PubChem CID59310330
Molecular FormulaC16H22N2O3S4
Molecular Weight418.63 g/mol
Exact Mass418.05
IUPAC Name3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonic acid
SMILESCCC(C)c1ccc(CSc2nnc(SCCCS(=O)(=O)O)s2)cc1
InChIInChI=1S/C16H22N2O3S4/c1-3-12(2)14-7-5-13(6-8-14)11-23-16-18-17-15(24-16)22-9-4-10-25(19,20)21/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,20,21)
InChIKeyGDLBETYSNHMCQO-UHFFFAOYSA-N
XLogP4.71
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonic acid 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 3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonic acid?
The IUPAC name of 3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonic acid (CID 59310330) is 3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonic acid is CCC(C)c1ccc(CSc2nnc(SCCCS(=O)(=O)O)s2)cc1.
What is the InChIKey of 3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonic acid?
The InChIKey is GDLBETYSNHMCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S4/c1-3-12(2)14-7-5-13(6-8-14)11-23-16-18-17-15(24-16)22-9-4-10-25(19,20)21/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,20,21).
What are the key properties of 3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonic acid?
3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonic acid has a molecular weight of 418.63 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonic acid is sourced from PubChem (CID 59310330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).