1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one

C9H13N3O2S2 — CID 168662181

IUPAC1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCCSc1nnc(N2CC(CO)CC2=O)s1
InChIInChI=1S/C9H13N3O2S2/c1-2-15-9-11-10-8(16-9)12-4-6(5-13)3-7(12)14/h6,13H,2-5H2,1H3
InChIKeyBOKOIFIXPDWWBI-UHFFFAOYSA-N
MW259.36 g/mol
LogP1.00
Rot. Bonds4

About 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one

1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 168662181) has the molecular formula C9H13N3O2S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID168662181
Molecular FormulaC9H13N3O2S2
Molecular Weight259.36 g/mol
Exact Mass259.04
IUPAC Name1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCCSc1nnc(N2CC(CO)CC2=O)s1
InChIInChI=1S/C9H13N3O2S2/c1-2-15-9-11-10-8(16-9)12-4-6(5-13)3-7(12)14/h6,13H,2-5H2,1H3
InChIKeyBOKOIFIXPDWWBI-UHFFFAOYSA-N
XLogP1.00
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 51.00
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'}

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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)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680883
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662204
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168717128
1-(5-butyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662078
[5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168672780
4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 168687429
1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662706
2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 168664283
1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168708714
4-(azidomethyl)-1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 168656017
S-[[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669088

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one (CID 168662181) is 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one is CCSc1nnc(N2CC(CO)CC2=O)s1.
What is the InChIKey of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is BOKOIFIXPDWWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S2/c1-2-15-9-11-10-8(16-9)12-4-6(5-13)3-7(12)14/h6,13H,2-5H2,1H3.
What are the key properties of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 259.36 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 168662181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).