2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole

C16H14N2O4S5 — CID 18731428

IUPAC2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole
SMILESCc1ccc(S(=O)(=O)Sc2nnc(SS(=O)(=O)c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C16H14N2O4S5/c1-11-3-7-13(8-4-11)26(19,20)24-15-17-18-16(23-15)25-27(21,22)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyIRWWHGDMLLAFJL-UHFFFAOYSA-N
MW458.63 g/mol
LogP4.12
Rot. Bonds6

About 2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole

2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole (PubChem CID 18731428) has the molecular formula C16H14N2O4S5 and a molecular weight of 458.63 g/mol. Its IUPAC name is 2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole
PubChem CID18731428
Molecular FormulaC16H14N2O4S5
Molecular Weight458.63 g/mol
Exact Mass457.96
IUPAC Name2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole
SMILESCc1ccc(S(=O)(=O)Sc2nnc(SS(=O)(=O)c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C16H14N2O4S5/c1-11-3-7-13(8-4-11)26(19,20)24-15-17-18-16(23-15)25-27(21,22)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyIRWWHGDMLLAFJL-UHFFFAOYSA-N
XLogP4.12
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene
CID 122202525
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene
CID 5351357
N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide
CID 2197756
5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide
CID 100967612
fluoromethane;4-methylbenzenesulfonyl chloride
CID 91127409
1-methyl-2-(4-methylphenyl)sulfonylsulfanyl-4H-pyridine
CID 22167019
N,N-dimethyl-3-(4-methylphenyl)sulfonylsulfanyl-1-benzofuran-2-amine
CID 177432416
imino-bis(4-methylphenyl)-oxo-λ6-sulfane
CID 54310635
(4-methylphenyl)sulfonyloxidanium
CID 5175018
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole (CID 18731428) is 2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole is Cc1ccc(S(=O)(=O)Sc2nnc(SS(=O)(=O)c3ccc(C)cc3)s2)cc1.
What is the InChIKey of 2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is IRWWHGDMLLAFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S5/c1-11-3-7-13(8-4-11)26(19,20)24-15-17-18-16(23-15)25-27(21,22)14-9-5-12(2)6-10-14/h3-10H,1-2H3.
What are the key properties of 2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole?
2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 458.63 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 18731428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).