1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-sulfanylpyrrolidin-2-one

C7H9N3OS3 — CID 168708714

IUPAC1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-sulfanylpyrrolidin-2-one
SMILESCSc1nnc(N2CC(S)CC2=O)s1
InChIInChI=1S/C7H9N3OS3/c1-13-7-9-8-6(14-7)10-3-4(12)2-5(10)11/h4,12H,2-3H2,1H3
InChIKeySAQTYVSVGRHLGU-UHFFFAOYSA-N
MW247.37 g/mol
LogP1.30
Rot. Bonds2

About 1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-sulfanylpyrrolidin-2-one

1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168708714) has the molecular formula C7H9N3OS3 and a molecular weight of 247.37 g/mol. Its IUPAC name is 1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-sulfanylpyrrolidin-2-one
PubChem CID168708714
Molecular FormulaC7H9N3OS3
Molecular Weight247.37 g/mol
Exact Mass246.99
IUPAC Name1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-sulfanylpyrrolidin-2-one
SMILESCSc1nnc(N2CC(S)CC2=O)s1
InChIInChI=1S/C7H9N3OS3/c1-13-7-9-8-6(14-7)10-3-4(12)2-5(10)11/h4,12H,2-3H2,1H3
InChIKeySAQTYVSVGRHLGU-UHFFFAOYSA-N
XLogP1.30
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 168699321
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662181
4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 168687429
1-(4-methyl-1,3-thiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168709125
2-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazolidin-3-one
CID 21454632
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168717128
[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680883
1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168710737
1-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-2-one
CID 168709060
ethyl 4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168708241
[5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168672780
1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168710696

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-sulfanylpyrrolidin-2-one (CID 168708714) is 1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-sulfanylpyrrolidin-2-one is CSc1nnc(N2CC(S)CC2=O)s1.
What is the InChIKey of 1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is SAQTYVSVGRHLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS3/c1-13-7-9-8-6(14-7)10-3-4(12)2-5(10)11/h4,12H,2-3H2,1H3.
What are the key properties of 1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-sulfanylpyrrolidin-2-one?
1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 247.37 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).