ethyl 5-tert-butylsulfanyl-2,2-dimethyl-4-oxopentanoate

C13H24O3S — CID 3576811

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

About ethyl 5-tert-butylsulfanyl-2,2-dimethyl-4-oxopentanoate

ethyl 5-tert-butylsulfanyl-2,2-dimethyl-4-oxopentanoate (PubChem CID 3576811) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is ethyl 5-tert-butylsulfanyl-2,2-dimethyl-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-tert-butylsulfanyl-2,2-dimethyl-4-oxopentanoate
PubChem CID3576811
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Nameethyl 5-tert-butylsulfanyl-2,2-dimethyl-4-oxopentanoate
SMILESCCOC(=O)C(C)(C)CC(=O)CSC(C)(C)C
InChIInChI=1S/C13H24O3S/c1-7-16-11(15)13(5,6)8-10(14)9-17-12(2,3)4/h7-9H2,1-6H3
InChIKeyJOLZUPPVNMMVAK-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 ethyl 5-tert-butylsulfanyl-2,2-dimethyl-4-oxopentanoate?
The IUPAC name of ethyl 5-tert-butylsulfanyl-2,2-dimethyl-4-oxopentanoate (CID 3576811) is ethyl 5-tert-butylsulfanyl-2,2-dimethyl-4-oxopentanoate.
What is the SMILES notation for ethyl 5-tert-butylsulfanyl-2,2-dimethyl-4-oxopentanoate?
The canonical SMILES for ethyl 5-tert-butylsulfanyl-2,2-dimethyl-4-oxopentanoate is CCOC(=O)C(C)(C)CC(=O)CSC(C)(C)C.
What is the InChIKey of ethyl 5-tert-butylsulfanyl-2,2-dimethyl-4-oxopentanoate?
The InChIKey is JOLZUPPVNMMVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-7-16-11(15)13(5,6)8-10(14)9-17-12(2,3)4/h7-9H2,1-6H3.
What are the key properties of ethyl 5-tert-butylsulfanyl-2,2-dimethyl-4-oxopentanoate?
ethyl 5-tert-butylsulfanyl-2,2-dimethyl-4-oxopentanoate 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 ethyl 5-tert-butylsulfanyl-2,2-dimethyl-4-oxopentanoate is sourced from PubChem (CID 3576811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).