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

C12H14N2O2S4 — CID 37134151

IUPAC2-[2-(benzenesulfonyl)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(SCCS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C12H14N2O2S4/c1-2-17-11-13-14-12(19-11)18-8-9-20(15,16)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyNBNKNJXGNGNWQL-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.22
Rot. Bonds7

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

2-[2-(benzenesulfonyl)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole (PubChem CID 37134151) has the molecular formula C12H14N2O2S4 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
PubChem CID37134151
Molecular FormulaC12H14N2O2S4
Molecular Weight346.52 g/mol
Exact Mass345.99
IUPAC Name2-[2-(benzenesulfonyl)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(SCCS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C12H14N2O2S4/c1-2-17-11-13-14-12(19-11)18-8-9-20(15,16)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyNBNKNJXGNGNWQL-UHFFFAOYSA-N
XLogP3.22
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(4-Chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 2821450
2-(Benzenesulfonyl)-5-benzylsulfanyl-1,3,4-thiadiazole
CID 10593873
5-[3-(4-Fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 47394035
2-[[5-[3-(4-Fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 47502445
2-Ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole
CID 51114214
2-[2-(4-Fluorophenyl)sulfonylethylsulfanyl]-1,3,4-thiadiazole
CID 99836920
2-[(2,5-Difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole
CID 100675872
5-(4-Fluorophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide
CID 100967613
2-[4-(Difluoromethylsulfonyl)phenyl]sulfanyl-5-ethylsulfanyl-1,3,4-thiadiazole
CID 133425696
2-[2-(Benzenesulfonyl)ethylsulfanyl]-1,3,4-thiadiazole
CID 41957918
[Diazo(methylsulfonyl)methyl]sulfonylbenzene
CID 22057502
2-(Benzenesulfonyl)-1,3,4-thiadiazole
CID 53871545

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole (CID 37134151) is 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole is CCSc1nnc(SCCS(=O)(=O)c2ccccc2)s1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The InChIKey is NBNKNJXGNGNWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S4/c1-2-17-11-13-14-12(19-11)18-8-9-20(15,16)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
2-[2-(benzenesulfonyl)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole has a molecular weight of 346.52 g/mol, XLogP of 3.22, 7 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-ethylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 37134151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).