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

C17H23N2O3S4- — CID 59310336

IUPAC4-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butane-1-sulfonate
SMILESCCC(C)c1ccc(CSc2nnc(SCCCCS(=O)(=O)[O-])s2)cc1
InChIInChI=1S/C17H24N2O3S4/c1-3-13(2)15-8-6-14(7-9-15)12-24-17-19-18-16(25-17)23-10-4-5-11-26(20,21)22/h6-9,13H,3-5,10-12H2,1-2H3,(H,20,21,22)/p-1
InChIKeyBODSWFZWOGTGJG-UHFFFAOYSA-M
MW431.65 g/mol
LogP4.76
Rot. Bonds11

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

4-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butane-1-sulfonate (PubChem CID 59310336) has the molecular formula C17H23N2O3S4- and a molecular weight of 431.65 g/mol. Its IUPAC name is 4-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butane-1-sulfonate
PubChem CID59310336
Molecular FormulaC17H23N2O3S4-
Molecular Weight431.65 g/mol
Exact Mass431.06
IUPAC Name4-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butane-1-sulfonate
SMILESCCC(C)c1ccc(CSc2nnc(SCCCCS(=O)(=O)[O-])s2)cc1
InChIInChI=1S/C17H24N2O3S4/c1-3-13(2)15-8-6-14(7-9-15)12-24-17-19-18-16(25-17)23-10-4-5-11-26(20,21)22/h6-9,13H,3-5,10-12H2,1-2H3,(H,20,21,22)/p-1
InChIKeyBODSWFZWOGTGJG-UHFFFAOYSA-M
XLogP4.76
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.65
LogP ≤ 54.76
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 4-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butane-1-sulfonate?
The IUPAC name of 4-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butane-1-sulfonate (CID 59310336) is 4-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butane-1-sulfonate.
What is the SMILES notation for 4-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butane-1-sulfonate?
The canonical SMILES for 4-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butane-1-sulfonate is CCC(C)c1ccc(CSc2nnc(SCCCCS(=O)(=O)[O-])s2)cc1.
What is the InChIKey of 4-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butane-1-sulfonate?
The InChIKey is BODSWFZWOGTGJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24N2O3S4/c1-3-13(2)15-8-6-14(7-9-15)12-24-17-19-18-16(25-17)23-10-4-5-11-26(20,21)22/h6-9,13H,3-5,10-12H2,1-2H3,(H,20,21,22)/p-1.
What are the key properties of 4-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butane-1-sulfonate?
4-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butane-1-sulfonate has a molecular weight of 431.65 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butane-1-sulfonate is sourced from PubChem (CID 59310336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).