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

C16H21N2O3S4- — CID 59310329

IUPAC3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonate
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)/p-1
InChIKeyGDLBETYSNHMCQO-UHFFFAOYSA-M
MW417.62 g/mol
LogP4.37
Rot. Bonds10

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

3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonate (PubChem CID 59310329) has the molecular formula C16H21N2O3S4- and a molecular weight of 417.62 g/mol. Its IUPAC name is 3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonate
PubChem CID59310329
Molecular FormulaC16H21N2O3S4-
Molecular Weight417.62 g/mol
Exact Mass417.04
IUPAC Name3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonate
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)/p-1
InChIKeyGDLBETYSNHMCQO-UHFFFAOYSA-M
XLogP4.37
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-sulfonate?
The IUPAC name of 3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonate (CID 59310329) is 3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonate.
What is the SMILES notation for 3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonate?
The canonical SMILES for 3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonate 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-sulfonate?
The InChIKey is GDLBETYSNHMCQO-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonate?
3-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonate has a molecular weight of 417.62 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 8 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-sulfonate is sourced from PubChem (CID 59310329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).