3-(3-methyl-2-oxobutyl)-1,3-thiazolidin-2-one

C8H13NO2S — CID 79395854

IUPAC3-(3-methyl-2-oxobutyl)-1,3-thiazolidin-2-one
SMILESCC(C)C(=O)CN1CCSC1=O
InChIInChI=1S/C8H13NO2S/c1-6(2)7(10)5-9-3-4-12-8(9)11/h6H,3-5H2,1-2H3
InChIKeyYPXZILVBGDMJKZ-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.38
Rot. Bonds3

About 3-(3-methyl-2-oxobutyl)-1,3-thiazolidin-2-one

3-(3-methyl-2-oxobutyl)-1,3-thiazolidin-2-one (PubChem CID 79395854) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 3-(3-methyl-2-oxobutyl)-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-(3-methyl-2-oxobutyl)-1,3-thiazolidin-2-one
PubChem CID79395854
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name3-(3-methyl-2-oxobutyl)-1,3-thiazolidin-2-one
SMILESCC(C)C(=O)CN1CCSC1=O
InChIInChI=1S/C8H13NO2S/c1-6(2)7(10)5-9-3-4-12-8(9)11/h6H,3-5H2,1-2H3
InChIKeyYPXZILVBGDMJKZ-UHFFFAOYSA-N
XLogP1.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-oxobutyl)-1,3-thiazolidin-2-one?
The IUPAC name of 3-(3-methyl-2-oxobutyl)-1,3-thiazolidin-2-one (CID 79395854) is 3-(3-methyl-2-oxobutyl)-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-(3-methyl-2-oxobutyl)-1,3-thiazolidin-2-one?
The canonical SMILES for 3-(3-methyl-2-oxobutyl)-1,3-thiazolidin-2-one is CC(C)C(=O)CN1CCSC1=O.
What is the InChIKey of 3-(3-methyl-2-oxobutyl)-1,3-thiazolidin-2-one?
The InChIKey is YPXZILVBGDMJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-6(2)7(10)5-9-3-4-12-8(9)11/h6H,3-5H2,1-2H3.
What are the key properties of 3-(3-methyl-2-oxobutyl)-1,3-thiazolidin-2-one?
3-(3-methyl-2-oxobutyl)-1,3-thiazolidin-2-one has a molecular weight of 187.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-oxobutyl)-1,3-thiazolidin-2-one is sourced from PubChem (CID 79395854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).