(4R)-4-acetyl-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde

C11H19NO2S — CID 59050221

IUPAC(4R)-4-acetyl-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde
SMILESCC(=O)[C@]1(C)CSC(C(C)(C)C)N1C=O
InChIInChI=1S/C11H19NO2S/c1-8(14)11(5)6-15-9(10(2,3)4)12(11)7-13/h7,9H,6H2,1-5H3/t9?,11-/m0/s1
InChIKeyCKCGTQSIFIPRBZ-UMJHXOGRSA-N
MW229.34 g/mol
LogP1.91
Rot. Bonds2

About (4R)-4-acetyl-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde

(4R)-4-acetyl-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde (PubChem CID 59050221) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is (4R)-4-acetyl-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde.

Molecular Properties

Compound Name(4R)-4-acetyl-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde
PubChem CID59050221
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name(4R)-4-acetyl-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde
SMILESCC(=O)[C@]1(C)CSC(C(C)(C)C)N1C=O
InChIInChI=1S/C11H19NO2S/c1-8(14)11(5)6-15-9(10(2,3)4)12(11)7-13/h7,9H,6H2,1-5H3/t9?,11-/m0/s1
InChIKeyCKCGTQSIFIPRBZ-UMJHXOGRSA-N
XLogP1.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-acetyl-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde?
The IUPAC name of (4R)-4-acetyl-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde (CID 59050221) is (4R)-4-acetyl-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde.
What is the SMILES notation for (4R)-4-acetyl-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde?
The canonical SMILES for (4R)-4-acetyl-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde is CC(=O)[C@]1(C)CSC(C(C)(C)C)N1C=O.
What is the InChIKey of (4R)-4-acetyl-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde?
The InChIKey is CKCGTQSIFIPRBZ-UMJHXOGRSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-8(14)11(5)6-15-9(10(2,3)4)12(11)7-13/h7,9H,6H2,1-5H3/t9?,11-/m0/s1.
What are the key properties of (4R)-4-acetyl-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde?
(4R)-4-acetyl-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde has a molecular weight of 229.34 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-acetyl-2-tert-butyl-4-methyl-1,3-thiazolidine-3-carbaldehyde is sourced from PubChem (CID 59050221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).