methyl 6-tert-butylsulfanyl-2,2-dimethyl-5-oxohexanoate

C13H24O3S — CID 14980527

IUPACmethyl 6-tert-butylsulfanyl-2,2-dimethyl-5-oxohexanoate
SMILESCOC(=O)C(C)(C)CCC(=O)CSC(C)(C)C
InChIInChI=1S/C13H24O3S/c1-12(2,3)17-9-10(14)7-8-13(4,5)11(15)16-6/h7-9H2,1-6H3
InChIKeyMVWSMGOZPLZVII-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.07
Rot. Bonds6

About methyl 6-tert-butylsulfanyl-2,2-dimethyl-5-oxohexanoate

methyl 6-tert-butylsulfanyl-2,2-dimethyl-5-oxohexanoate (PubChem CID 14980527) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is methyl 6-tert-butylsulfanyl-2,2-dimethyl-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-tert-butylsulfanyl-2,2-dimethyl-5-oxohexanoate
PubChem CID14980527
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Namemethyl 6-tert-butylsulfanyl-2,2-dimethyl-5-oxohexanoate
SMILESCOC(=O)C(C)(C)CCC(=O)CSC(C)(C)C
InChIInChI=1S/C13H24O3S/c1-12(2,3)17-9-10(14)7-8-13(4,5)11(15)16-6/h7-9H2,1-6H3
InChIKeyMVWSMGOZPLZVII-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-tert-butylsulfanyl-2,2-dimethyl-5-oxohexanoate?
The IUPAC name of methyl 6-tert-butylsulfanyl-2,2-dimethyl-5-oxohexanoate (CID 14980527) is methyl 6-tert-butylsulfanyl-2,2-dimethyl-5-oxohexanoate.
What is the SMILES notation for methyl 6-tert-butylsulfanyl-2,2-dimethyl-5-oxohexanoate?
The canonical SMILES for methyl 6-tert-butylsulfanyl-2,2-dimethyl-5-oxohexanoate is COC(=O)C(C)(C)CCC(=O)CSC(C)(C)C.
What is the InChIKey of methyl 6-tert-butylsulfanyl-2,2-dimethyl-5-oxohexanoate?
The InChIKey is MVWSMGOZPLZVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-12(2,3)17-9-10(14)7-8-13(4,5)11(15)16-6/h7-9H2,1-6H3.
What are the key properties of methyl 6-tert-butylsulfanyl-2,2-dimethyl-5-oxohexanoate?
methyl 6-tert-butylsulfanyl-2,2-dimethyl-5-oxohexanoate has a molecular weight of 260.40 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-tert-butylsulfanyl-2,2-dimethyl-5-oxohexanoate is sourced from PubChem (CID 14980527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).