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

C12H22O3S — CID 18947580

IUPACmethyl 5-tert-butylsulfanyl-2-ethyl-4-oxopentanoate
SMILESCCC(CC(=O)CSC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H22O3S/c1-6-9(11(14)15-5)7-10(13)8-16-12(2,3)4/h9H,6-8H2,1-5H3
InChIKeyRAPXQFVKTCSXIB-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.68
Rot. Bonds6

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

methyl 5-tert-butylsulfanyl-2-ethyl-4-oxopentanoate (PubChem CID 18947580) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is methyl 5-tert-butylsulfanyl-2-ethyl-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-tert-butylsulfanyl-2-ethyl-4-oxopentanoate
PubChem CID18947580
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Namemethyl 5-tert-butylsulfanyl-2-ethyl-4-oxopentanoate
SMILESCCC(CC(=O)CSC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H22O3S/c1-6-9(11(14)15-5)7-10(13)8-16-12(2,3)4/h9H,6-8H2,1-5H3
InChIKeyRAPXQFVKTCSXIB-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.68
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-ethyl-4-oxopentanoate?
The IUPAC name of methyl 5-tert-butylsulfanyl-2-ethyl-4-oxopentanoate (CID 18947580) is methyl 5-tert-butylsulfanyl-2-ethyl-4-oxopentanoate.
What is the SMILES notation for methyl 5-tert-butylsulfanyl-2-ethyl-4-oxopentanoate?
The canonical SMILES for methyl 5-tert-butylsulfanyl-2-ethyl-4-oxopentanoate is CCC(CC(=O)CSC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 5-tert-butylsulfanyl-2-ethyl-4-oxopentanoate?
The InChIKey is RAPXQFVKTCSXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-6-9(11(14)15-5)7-10(13)8-16-12(2,3)4/h9H,6-8H2,1-5H3.
What are the key properties of methyl 5-tert-butylsulfanyl-2-ethyl-4-oxopentanoate?
methyl 5-tert-butylsulfanyl-2-ethyl-4-oxopentanoate has a molecular weight of 246.37 g/mol, XLogP of 2.68, 6 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-ethyl-4-oxopentanoate is sourced from PubChem (CID 18947580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).