2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole

C20H22N2O2S4 — CID 37145941

IUPAC2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCC(C)c1ccc(CSc2nnc(SCCS(=O)(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C20H22N2O2S4/c1-15(2)17-10-8-16(9-11-17)14-26-20-22-21-19(27-20)25-12-13-28(23,24)18-6-4-3-5-7-18/h3-11,15H,12-14H2,1-2H3
InChIKeyMJSFGXQFEAJWKW-UHFFFAOYSA-N
MW450.68 g/mol
LogP5.52
Rot. Bonds9

About 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole

2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 37145941) has the molecular formula C20H22N2O2S4 and a molecular weight of 450.68 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID37145941
Molecular FormulaC20H22N2O2S4
Molecular Weight450.68 g/mol
Exact Mass450.06
IUPAC Name2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCC(C)c1ccc(CSc2nnc(SCCS(=O)(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C20H22N2O2S4/c1-15(2)17-10-8-16(9-11-17)14-26-20-22-21-19(27-20)25-12-13-28(23,24)18-6-4-3-5-7-18/h3-11,15H,12-14H2,1-2H3
InChIKeyMJSFGXQFEAJWKW-UHFFFAOYSA-N
XLogP5.52
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.68
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole with MolForge

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Related Compounds

2-(Benzenesulfonyl)-5-benzylsulfanyl-1,3,4-thiadiazole
CID 10593873
2-(Benzenesulfonyl)-5-benzylsulfonyl-1,3,4-thiadiazole
CID 10571825
2-Benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
CID 10548680
2-[(4-Butan-2-ylphenyl)methylsulfanyl]-5-[(3-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 20764905
2-[(4-Butan-2-ylphenyl)methylsulfanyl]-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 20764906
2-Benzylsulfanyl-5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 20764908
3-Hexylsulfonyl-2,5-bis(4-propan-2-ylphenyl)thiophene
CID 57694346
3-Octylsulfonyl-2,5-bis(4-propan-2-ylphenyl)thiophene
CID 57694443
3-Butylsulfonyl-2,5-bis(4-propan-2-ylphenyl)thiophene
CID 57694477
3-[[5-[(4-Butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonate
CID 59310329
3-[[5-[(4-Butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1-sulfonic acid
CID 59310330
4-[[5-[(4-Butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butane-1-sulfonate
CID 59310336

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 37145941) is 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole is CC(C)c1ccc(CSc2nnc(SCCS(=O)(=O)c3ccccc3)s2)cc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is MJSFGXQFEAJWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S4/c1-15(2)17-10-8-16(9-11-17)14-26-20-22-21-19(27-20)25-12-13-28(23,24)18-6-4-3-5-7-18/h3-11,15H,12-14H2,1-2H3.
What are the key properties of 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 450.68 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 37145941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).