tert-butyl 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-formylcyclopentyl]acetate

C18H34O4S — CID 91076623

IUPACtert-butyl 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-formylcyclopentyl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(C=O)CC1OS(C)(C)C(C)(C)C
InChIInChI=1S/C18H34O4S/c1-17(2,3)21-16(20)11-14-9-13(12-19)10-15(14)22-23(7,8)18(4,5)6/h12-15H,9-11H2,1-8H3
InChIKeyKGFSHPUJSQPYBC-UHFFFAOYSA-N
MW346.53 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-formylcyclopentyl]acetate

tert-butyl 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-formylcyclopentyl]acetate (PubChem CID 91076623) has the molecular formula C18H34O4S and a molecular weight of 346.53 g/mol. Its IUPAC name is tert-butyl 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-formylcyclopentyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-formylcyclopentyl]acetate
PubChem CID91076623
Molecular FormulaC18H34O4S
Molecular Weight346.53 g/mol
Exact Mass346.22
IUPAC Nametert-butyl 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-formylcyclopentyl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(C=O)CC1OS(C)(C)C(C)(C)C
InChIInChI=1S/C18H34O4S/c1-17(2,3)21-16(20)11-14-9-13(12-19)10-15(14)22-23(7,8)18(4,5)6/h12-15H,9-11H2,1-8H3
InChIKeyKGFSHPUJSQPYBC-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.53
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-formylcyclopentyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 2-[4-formyl-2-(2,3,3-trimethylbutan-2-yloxy)cyclopentyl]acetate
CID 90899241
Tert-butyl 2-[2-(tert-butyl-dimethyl-methylidene-lambda6-sulfanyl)oxy-4-(hydroxymethyl)cyclopentyl]acetate
CID 91353066
tert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)-lambda4-sulfanyl]oxy-4-(hydroxymethyl)cyclopentyl]acetate
CID 164043679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-formylcyclopentyl]acetate?
The IUPAC name of tert-butyl 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-formylcyclopentyl]acetate (CID 91076623) is tert-butyl 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-formylcyclopentyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-formylcyclopentyl]acetate?
The canonical SMILES for tert-butyl 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-formylcyclopentyl]acetate is CC(C)(C)OC(=O)CC1CC(C=O)CC1OS(C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-formylcyclopentyl]acetate?
The InChIKey is KGFSHPUJSQPYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4S/c1-17(2,3)21-16(20)11-14-9-13(12-19)10-15(14)22-23(7,8)18(4,5)6/h12-15H,9-11H2,1-8H3.
What are the key properties of tert-butyl 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-formylcyclopentyl]acetate?
tert-butyl 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-formylcyclopentyl]acetate has a molecular weight of 346.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-formylcyclopentyl]acetate is sourced from PubChem (CID 91076623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).