5-chloro-3-(2-oxobutyl)-1,3,4-thiadiazol-2-one

C6H7ClN2O2S — CID 131084435

IUPAC5-chloro-3-(2-oxobutyl)-1,3,4-thiadiazol-2-one
SMILESCCC(=O)Cn1nc(Cl)sc1=O
InChIInChI=1S/C6H7ClN2O2S/c1-2-4(10)3-9-6(11)12-5(7)8-9/h2-3H2,1H3
InChIKeyGPMOXMLTRBTRRW-UHFFFAOYSA-N
MW206.65 g/mol
LogP0.94
Rot. Bonds3

About 5-chloro-3-(2-oxobutyl)-1,3,4-thiadiazol-2-one

5-chloro-3-(2-oxobutyl)-1,3,4-thiadiazol-2-one (PubChem CID 131084435) has the molecular formula C6H7ClN2O2S and a molecular weight of 206.65 g/mol. Its IUPAC name is 5-chloro-3-(2-oxobutyl)-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-chloro-3-(2-oxobutyl)-1,3,4-thiadiazol-2-one
PubChem CID131084435
Molecular FormulaC6H7ClN2O2S
Molecular Weight206.65 g/mol
Exact Mass205.99
IUPAC Name5-chloro-3-(2-oxobutyl)-1,3,4-thiadiazol-2-one
SMILESCCC(=O)Cn1nc(Cl)sc1=O
InChIInChI=1S/C6H7ClN2O2S/c1-2-4(10)3-9-6(11)12-5(7)8-9/h2-3H2,1H3
InChIKeyGPMOXMLTRBTRRW-UHFFFAOYSA-N
XLogP0.94
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.65
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-oxobutyl)-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-chloro-3-(2-oxobutyl)-1,3,4-thiadiazol-2-one (CID 131084435) is 5-chloro-3-(2-oxobutyl)-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-chloro-3-(2-oxobutyl)-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-chloro-3-(2-oxobutyl)-1,3,4-thiadiazol-2-one is CCC(=O)Cn1nc(Cl)sc1=O.
What is the InChIKey of 5-chloro-3-(2-oxobutyl)-1,3,4-thiadiazol-2-one?
The InChIKey is GPMOXMLTRBTRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2S/c1-2-4(10)3-9-6(11)12-5(7)8-9/h2-3H2,1H3.
What are the key properties of 5-chloro-3-(2-oxobutyl)-1,3,4-thiadiazol-2-one?
5-chloro-3-(2-oxobutyl)-1,3,4-thiadiazol-2-one has a molecular weight of 206.65 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-oxobutyl)-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 131084435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).