3-tert-butyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione

C9H15NO2S — CID 90180077

IUPAC3-tert-butyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione
SMILESCC1(C)SC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C9H15NO2S/c1-8(2,3)10-6(11)9(4,5)13-7(10)12/h1-5H3
InChIKeyYHMHSKDNZDTCEJ-UHFFFAOYSA-N
MW201.29 g/mol
LogP2.26
Rot. Bonds

About 3-tert-butyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione

3-tert-butyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione (PubChem CID 90180077) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-tert-butyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-tert-butyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione
PubChem CID90180077
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name3-tert-butyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione
SMILESCC1(C)SC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C9H15NO2S/c1-8(2,3)10-6(11)9(4,5)13-7(10)12/h1-5H3
InChIKeyYHMHSKDNZDTCEJ-UHFFFAOYSA-N
XLogP2.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 52.26
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-tert-butyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-tert-butyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione (CID 90180077) is 3-tert-butyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-tert-butyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-tert-butyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione is CC1(C)SC(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of 3-tert-butyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is YHMHSKDNZDTCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-8(2,3)10-6(11)9(4,5)13-7(10)12/h1-5H3.
What are the key properties of 3-tert-butyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione?
3-tert-butyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 201.29 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 90180077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).