3-O-tert-butyl 1-O-ethyl 2-(acetylsulfanylmethyl)propanedioate

C12H20O5S — CID 22245216

IUPAC3-O-tert-butyl 1-O-ethyl 2-(acetylsulfanylmethyl)propanedioate
SMILESCCOC(=O)C(CSC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O5S/c1-6-16-10(14)9(7-18-8(2)13)11(15)17-12(3,4)5/h9H,6-7H2,1-5H3
InChIKeyIMKZUGDLCJJJSA-UHFFFAOYSA-N
MW276.35 g/mol
LogP1.79
Rot. Bonds5

About 3-O-tert-butyl 1-O-ethyl 2-(acetylsulfanylmethyl)propanedioate

3-O-tert-butyl 1-O-ethyl 2-(acetylsulfanylmethyl)propanedioate (PubChem CID 22245216) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 2-(acetylsulfanylmethyl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 2-(acetylsulfanylmethyl)propanedioate
PubChem CID22245216
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name3-O-tert-butyl 1-O-ethyl 2-(acetylsulfanylmethyl)propanedioate
SMILESCCOC(=O)C(CSC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O5S/c1-6-16-10(14)9(7-18-8(2)13)11(15)17-12(3,4)5/h9H,6-7H2,1-5H3
InChIKeyIMKZUGDLCJJJSA-UHFFFAOYSA-N
XLogP1.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-(2-methylsulfanylethyl)propanedioate
CID 249288
Propanoic acid, 3,3'-thiobis-, 1,1'-bis(2-methylpropyl) ester
CID 89794
Dimethyl 2-(tert-butylsulfanylmethyl)-2-methylpropanedioate
CID 11032236
Methyl 3-[(2-ethoxy-2-oxoethyl)sulfanyl]-2-methylpropanoate
CID 220034
Diethyl 2-(1,3-dithian-2-yl)propanedioate
CID 12335970
Diethyl 2-(1,3-dithiolan-2-yl)propanedioate
CID 12398079
Dipropan-2-yl 2-(1,3-dithiolan-2-yl)propanedioate
CID 13600821
Tetramethyl 2,2'-[sulfanediylbis(methylene)]di-propanedioate
CID 129756707
Ditert-butyl 2-(1,3-dithian-2-yl)propanedioate
CID 134936488
Ethyl 3-oxo-2-[(propylsulfanyl)methyl]butanoate
CID 138376815
Ethyl 2-[(butylsulfanyl)methyl]-3-oxobutanoate
CID 138376840
(2S)-2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 11033138

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-(acetylsulfanylmethyl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-(acetylsulfanylmethyl)propanedioate (CID 22245216) is 3-O-tert-butyl 1-O-ethyl 2-(acetylsulfanylmethyl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 2-(acetylsulfanylmethyl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 2-(acetylsulfanylmethyl)propanedioate is CCOC(=O)C(CSC(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 2-(acetylsulfanylmethyl)propanedioate?
The InChIKey is IMKZUGDLCJJJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S/c1-6-16-10(14)9(7-18-8(2)13)11(15)17-12(3,4)5/h9H,6-7H2,1-5H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 2-(acetylsulfanylmethyl)propanedioate?
3-O-tert-butyl 1-O-ethyl 2-(acetylsulfanylmethyl)propanedioate has a molecular weight of 276.35 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 2-(acetylsulfanylmethyl)propanedioate is sourced from PubChem (CID 22245216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).