4-O-tert-butyl 1-O-methyl 2-(2-methylsulfanylethyl)butanedioate

C12H22O4S — CID 18361036

IUPAC4-O-tert-butyl 1-O-methyl 2-(2-methylsulfanylethyl)butanedioate
SMILESCOC(=O)C(CCSC)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O4S/c1-12(2,3)16-10(13)8-9(6-7-17-5)11(14)15-4/h9H,6-8H2,1-5H3
InChIKeyAFFPCAUOYBZMCU-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.26
Rot. Bonds6

About 4-O-tert-butyl 1-O-methyl 2-(2-methylsulfanylethyl)butanedioate

4-O-tert-butyl 1-O-methyl 2-(2-methylsulfanylethyl)butanedioate (PubChem CID 18361036) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 2-(2-methylsulfanylethyl)butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl 2-(2-methylsulfanylethyl)butanedioate
PubChem CID18361036
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name4-O-tert-butyl 1-O-methyl 2-(2-methylsulfanylethyl)butanedioate
SMILESCOC(=O)C(CCSC)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O4S/c1-12(2,3)16-10(13)8-9(6-7-17-5)11(14)15-4/h9H,6-8H2,1-5H3
InChIKeyAFFPCAUOYBZMCU-UHFFFAOYSA-N
XLogP2.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 2-(2-methylsulfanylethyl)butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl 2-(2-methylsulfanylethyl)butanedioate (CID 18361036) is 4-O-tert-butyl 1-O-methyl 2-(2-methylsulfanylethyl)butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 2-(2-methylsulfanylethyl)butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl 2-(2-methylsulfanylethyl)butanedioate is COC(=O)C(CCSC)CC(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl 2-(2-methylsulfanylethyl)butanedioate?
The InChIKey is AFFPCAUOYBZMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-12(2,3)16-10(13)8-9(6-7-17-5)11(14)15-4/h9H,6-8H2,1-5H3.
What are the key properties of 4-O-tert-butyl 1-O-methyl 2-(2-methylsulfanylethyl)butanedioate?
4-O-tert-butyl 1-O-methyl 2-(2-methylsulfanylethyl)butanedioate has a molecular weight of 262.37 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl 2-(2-methylsulfanylethyl)butanedioate is sourced from PubChem (CID 18361036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).