methyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate

C15H28O4SSi — CID 139700390

IUPACmethyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate
SMILESCOC(=O)C1SCCC(CCO[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C15H28O4SSi/c1-15(2,3)21(5,6)19-9-7-11-8-10-20-13(12(11)16)14(17)18-4/h11,13H,7-10H2,1-6H3
InChIKeyXNKDDRXMERZSCL-UHFFFAOYSA-N
MW332.54 g/mol
LogP3.26
Rot. Bonds5

About methyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate

methyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate (PubChem CID 139700390) has the molecular formula C15H28O4SSi and a molecular weight of 332.54 g/mol. Its IUPAC name is methyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate
PubChem CID139700390
Molecular FormulaC15H28O4SSi
Molecular Weight332.54 g/mol
Exact Mass332.15
IUPAC Namemethyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate
SMILESCOC(=O)C1SCCC(CCO[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C15H28O4SSi/c1-15(2,3)21(5,6)19-9-7-11-8-10-20-13(12(11)16)14(17)18-4/h11,13H,7-10H2,1-6H3
InChIKeyXNKDDRXMERZSCL-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.54
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

cis-methyl (1S,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate
CID 140907186
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopentane-1,2-dione
CID 101218952
tert-butyl-dimethyl-[2-(5-trimethylsilyloxy-3,4-dihydro-2H-thiopyran-4-yl)ethoxy]silane
CID 139700383
2,6-bis[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexan-1-one
CID 10928807
[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexyl]methanol
CID 140982899
dimethyl (2R,3S,6S)-3-acetyloxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1,2-dicarboxylate
CID 10002054
N'-[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclopentyl]benzohydrazide
CID 85242696
2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxypentan-1-one
CID 11222682
methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate
CID 24755703
benzyl N-[(1S,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]carbamate
CID 148595263
tert-butyl-dimethyl-[3-(5-trimethylsilyloxy-3,4-dihydro-2H-pyran-4-yl)propoxy]silane
CID 139700392
(4S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxathiazolidine-3-carboxylic acid
CID 175321794

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate?
The IUPAC name of methyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate (CID 139700390) is methyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate?
The canonical SMILES for methyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate is COC(=O)C1SCCC(CCO[Si](C)(C)C(C)(C)C)C1=O.
What is the InChIKey of methyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate?
The InChIKey is XNKDDRXMERZSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4SSi/c1-15(2,3)21(5,6)19-9-7-11-8-10-20-13(12(11)16)14(17)18-4/h11,13H,7-10H2,1-6H3.
What are the key properties of methyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate?
methyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate has a molecular weight of 332.54 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate is sourced from PubChem (CID 139700390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).