4,4-dimethyl-3-propanoyl-1,3-thiazolidin-2-one

C8H13NO2S — CID 19688410

IUPAC4,4-dimethyl-3-propanoyl-1,3-thiazolidin-2-one
SMILESCCC(=O)N1C(=O)SCC1(C)C
InChIInChI=1S/C8H13NO2S/c1-4-6(10)9-7(11)12-5-8(9,2)3/h4-5H2,1-3H3
InChIKeyGKFJXEAXKWCPOK-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.87
Rot. Bonds1

About 4,4-dimethyl-3-propanoyl-1,3-thiazolidin-2-one

4,4-dimethyl-3-propanoyl-1,3-thiazolidin-2-one (PubChem CID 19688410) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 4,4-dimethyl-3-propanoyl-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-propanoyl-1,3-thiazolidin-2-one
PubChem CID19688410
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name4,4-dimethyl-3-propanoyl-1,3-thiazolidin-2-one
SMILESCCC(=O)N1C(=O)SCC1(C)C
InChIInChI=1S/C8H13NO2S/c1-4-6(10)9-7(11)12-5-8(9,2)3/h4-5H2,1-3H3
InChIKeyGKFJXEAXKWCPOK-UHFFFAOYSA-N
XLogP1.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Tert-butyl-1,3-thiazolidine-2,4-dione
CID 58780680
1-(4,4-Dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
CID 10965601
1-Tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione
CID 58166005
1-Tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione
CID 59289440
CID 59819310
CID 59819310
1-Tert-butyl-3-ethylsulfanylpyrrolidine-2,5-dione
CID 71127294
1-Tert-butyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 89678934
3-Tert-butyl-5-ethyl-1,3-thiazolidine-2,4-dione
CID 89957229
3-Tert-butyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione
CID 90180077
1-Tert-butyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 129093396
3-Butan-2-ylsulfanyl-1-tert-butylpyrrolidine-2,5-dione
CID 139439852
1-Tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;methane
CID 157798700

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-propanoyl-1,3-thiazolidin-2-one?
The IUPAC name of 4,4-dimethyl-3-propanoyl-1,3-thiazolidin-2-one (CID 19688410) is 4,4-dimethyl-3-propanoyl-1,3-thiazolidin-2-one.
What is the SMILES notation for 4,4-dimethyl-3-propanoyl-1,3-thiazolidin-2-one?
The canonical SMILES for 4,4-dimethyl-3-propanoyl-1,3-thiazolidin-2-one is CCC(=O)N1C(=O)SCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-propanoyl-1,3-thiazolidin-2-one?
The InChIKey is GKFJXEAXKWCPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-4-6(10)9-7(11)12-5-8(9,2)3/h4-5H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-propanoyl-1,3-thiazolidin-2-one?
4,4-dimethyl-3-propanoyl-1,3-thiazolidin-2-one has a molecular weight of 187.26 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-propanoyl-1,3-thiazolidin-2-one is sourced from PubChem (CID 19688410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).