5-methyl-3-(2-oxopropyl)-1,3,4-thiadiazol-2-one

C6H8N2O2S — CID 130669922

IUPAC5-methyl-3-(2-oxopropyl)-1,3,4-thiadiazol-2-one
SMILESCC(=O)Cn1nc(C)sc1=O
InChIInChI=1S/C6H8N2O2S/c1-4(9)3-8-6(10)11-5(2)7-8/h3H2,1-2H3
InChIKeyLBNWWMGABQHISQ-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.20
Rot. Bonds2

About 5-methyl-3-(2-oxopropyl)-1,3,4-thiadiazol-2-one

5-methyl-3-(2-oxopropyl)-1,3,4-thiadiazol-2-one (PubChem CID 130669922) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 5-methyl-3-(2-oxopropyl)-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-methyl-3-(2-oxopropyl)-1,3,4-thiadiazol-2-one
PubChem CID130669922
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name5-methyl-3-(2-oxopropyl)-1,3,4-thiadiazol-2-one
SMILESCC(=O)Cn1nc(C)sc1=O
InChIInChI=1S/C6H8N2O2S/c1-4(9)3-8-6(10)11-5(2)7-8/h3H2,1-2H3
InChIKeyLBNWWMGABQHISQ-UHFFFAOYSA-N
XLogP0.20
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-oxopropyl)-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-methyl-3-(2-oxopropyl)-1,3,4-thiadiazol-2-one (CID 130669922) is 5-methyl-3-(2-oxopropyl)-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-methyl-3-(2-oxopropyl)-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-methyl-3-(2-oxopropyl)-1,3,4-thiadiazol-2-one is CC(=O)Cn1nc(C)sc1=O.
What is the InChIKey of 5-methyl-3-(2-oxopropyl)-1,3,4-thiadiazol-2-one?
The InChIKey is LBNWWMGABQHISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-4(9)3-8-6(10)11-5(2)7-8/h3H2,1-2H3.
What are the key properties of 5-methyl-3-(2-oxopropyl)-1,3,4-thiadiazol-2-one?
5-methyl-3-(2-oxopropyl)-1,3,4-thiadiazol-2-one has a molecular weight of 172.21 g/mol, XLogP of 0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-oxopropyl)-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 130669922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).