methyl 5-tert-butylsulfanyl-2-methyl-4-oxopentanoate

C11H20O3S — CID 18947610

IUPACmethyl 5-tert-butylsulfanyl-2-methyl-4-oxopentanoate
SMILESCOC(=O)C(C)CC(=O)CSC(C)(C)C
InChIInChI=1S/C11H20O3S/c1-8(10(13)14-5)6-9(12)7-15-11(2,3)4/h8H,6-7H2,1-5H3
InChIKeyITTVZBNCEGHKHH-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.29
Rot. Bonds5

About methyl 5-tert-butylsulfanyl-2-methyl-4-oxopentanoate

methyl 5-tert-butylsulfanyl-2-methyl-4-oxopentanoate (PubChem CID 18947610) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is methyl 5-tert-butylsulfanyl-2-methyl-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-tert-butylsulfanyl-2-methyl-4-oxopentanoate
PubChem CID18947610
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Namemethyl 5-tert-butylsulfanyl-2-methyl-4-oxopentanoate
SMILESCOC(=O)C(C)CC(=O)CSC(C)(C)C
InChIInChI=1S/C11H20O3S/c1-8(10(13)14-5)6-9(12)7-15-11(2,3)4/h8H,6-7H2,1-5H3
InChIKeyITTVZBNCEGHKHH-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butylsulfanyl-2-methyl-4-oxopentanoate?
The IUPAC name of methyl 5-tert-butylsulfanyl-2-methyl-4-oxopentanoate (CID 18947610) is methyl 5-tert-butylsulfanyl-2-methyl-4-oxopentanoate.
What is the SMILES notation for methyl 5-tert-butylsulfanyl-2-methyl-4-oxopentanoate?
The canonical SMILES for methyl 5-tert-butylsulfanyl-2-methyl-4-oxopentanoate is COC(=O)C(C)CC(=O)CSC(C)(C)C.
What is the InChIKey of methyl 5-tert-butylsulfanyl-2-methyl-4-oxopentanoate?
The InChIKey is ITTVZBNCEGHKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-8(10(13)14-5)6-9(12)7-15-11(2,3)4/h8H,6-7H2,1-5H3.
What are the key properties of methyl 5-tert-butylsulfanyl-2-methyl-4-oxopentanoate?
methyl 5-tert-butylsulfanyl-2-methyl-4-oxopentanoate has a molecular weight of 232.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butylsulfanyl-2-methyl-4-oxopentanoate is sourced from PubChem (CID 18947610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).