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

C7H9ClN2O2S — CID 130831255

IUPAC5-chloro-3-(3-methyl-2-oxobutyl)-1,3,4-thiadiazol-2-one
SMILESCC(C)C(=O)Cn1nc(Cl)sc1=O
InChIInChI=1S/C7H9ClN2O2S/c1-4(2)5(11)3-10-7(12)13-6(8)9-10/h4H,3H2,1-2H3
InChIKeyYZQMLULLHRPPQH-UHFFFAOYSA-N
MW220.68 g/mol
LogP1.18
Rot. Bonds3

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

5-chloro-3-(3-methyl-2-oxobutyl)-1,3,4-thiadiazol-2-one (PubChem CID 130831255) has the molecular formula C7H9ClN2O2S and a molecular weight of 220.68 g/mol. Its IUPAC name is 5-chloro-3-(3-methyl-2-oxobutyl)-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-chloro-3-(3-methyl-2-oxobutyl)-1,3,4-thiadiazol-2-one
PubChem CID130831255
Molecular FormulaC7H9ClN2O2S
Molecular Weight220.68 g/mol
Exact Mass220.01
IUPAC Name5-chloro-3-(3-methyl-2-oxobutyl)-1,3,4-thiadiazol-2-one
SMILESCC(C)C(=O)Cn1nc(Cl)sc1=O
InChIInChI=1S/C7H9ClN2O2S/c1-4(2)5(11)3-10-7(12)13-6(8)9-10/h4H,3H2,1-2H3
InChIKeyYZQMLULLHRPPQH-UHFFFAOYSA-N
XLogP1.18
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3-methyl-2-oxobutyl)-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-chloro-3-(3-methyl-2-oxobutyl)-1,3,4-thiadiazol-2-one (CID 130831255) is 5-chloro-3-(3-methyl-2-oxobutyl)-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-chloro-3-(3-methyl-2-oxobutyl)-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-chloro-3-(3-methyl-2-oxobutyl)-1,3,4-thiadiazol-2-one is CC(C)C(=O)Cn1nc(Cl)sc1=O.
What is the InChIKey of 5-chloro-3-(3-methyl-2-oxobutyl)-1,3,4-thiadiazol-2-one?
The InChIKey is YZQMLULLHRPPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2S/c1-4(2)5(11)3-10-7(12)13-6(8)9-10/h4H,3H2,1-2H3.
What are the key properties of 5-chloro-3-(3-methyl-2-oxobutyl)-1,3,4-thiadiazol-2-one?
5-chloro-3-(3-methyl-2-oxobutyl)-1,3,4-thiadiazol-2-one has a molecular weight of 220.68 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3-methyl-2-oxobutyl)-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 130831255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).