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

C5H6N2O2S — CID 130635192

IUPAC3-(2-oxopropyl)-1,3,4-thiadiazol-2-one
SMILESCC(=O)Cn1ncsc1=O
InChIInChI=1S/C5H6N2O2S/c1-4(8)2-7-5(9)10-3-6-7/h3H,2H2,1H3
InChIKeyHIWHYVODRINWJT-UHFFFAOYSA-N
MW158.18 g/mol
LogP-0.11
Rot. Bonds2

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

3-(2-oxopropyl)-1,3,4-thiadiazol-2-one (PubChem CID 130635192) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 3-(2-oxopropyl)-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name3-(2-oxopropyl)-1,3,4-thiadiazol-2-one
PubChem CID130635192
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name3-(2-oxopropyl)-1,3,4-thiadiazol-2-one
SMILESCC(=O)Cn1ncsc1=O
InChIInChI=1S/C5H6N2O2S/c1-4(8)2-7-5(9)10-3-6-7/h3H,2H2,1H3
InChIKeyHIWHYVODRINWJT-UHFFFAOYSA-N
XLogP-0.11
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopropyl)-1,3,4-thiadiazol-2-one?
The IUPAC name of 3-(2-oxopropyl)-1,3,4-thiadiazol-2-one (CID 130635192) is 3-(2-oxopropyl)-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 3-(2-oxopropyl)-1,3,4-thiadiazol-2-one?
The canonical SMILES for 3-(2-oxopropyl)-1,3,4-thiadiazol-2-one is CC(=O)Cn1ncsc1=O.
What is the InChIKey of 3-(2-oxopropyl)-1,3,4-thiadiazol-2-one?
The InChIKey is HIWHYVODRINWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c1-4(8)2-7-5(9)10-3-6-7/h3H,2H2,1H3.
What are the key properties of 3-(2-oxopropyl)-1,3,4-thiadiazol-2-one?
3-(2-oxopropyl)-1,3,4-thiadiazol-2-one has a molecular weight of 158.18 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopropyl)-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 130635192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).