ethyl 5-tert-butylsulfanyl-2,2-dimethyl-3-oxopentanoate

C13H24O3S — CID 86639991

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

About ethyl 5-tert-butylsulfanyl-2,2-dimethyl-3-oxopentanoate

ethyl 5-tert-butylsulfanyl-2,2-dimethyl-3-oxopentanoate (PubChem CID 86639991) 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-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-tert-butylsulfanyl-2,2-dimethyl-3-oxopentanoate
PubChem CID86639991
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Nameethyl 5-tert-butylsulfanyl-2,2-dimethyl-3-oxopentanoate
SMILESCCOC(=O)C(C)(C)C(=O)CCSC(C)(C)C
InChIInChI=1S/C13H24O3S/c1-7-16-11(15)13(5,6)10(14)8-9-17-12(2,3)4/h7-9H2,1-6H3
InChIKeyWDWQQYJWLVCDBR-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butylsulfanyl-2,2-dimethyl-3-oxopentanoate?
The IUPAC name of ethyl 5-tert-butylsulfanyl-2,2-dimethyl-3-oxopentanoate (CID 86639991) is ethyl 5-tert-butylsulfanyl-2,2-dimethyl-3-oxopentanoate.
What is the SMILES notation for ethyl 5-tert-butylsulfanyl-2,2-dimethyl-3-oxopentanoate?
The canonical SMILES for ethyl 5-tert-butylsulfanyl-2,2-dimethyl-3-oxopentanoate is CCOC(=O)C(C)(C)C(=O)CCSC(C)(C)C.
What is the InChIKey of ethyl 5-tert-butylsulfanyl-2,2-dimethyl-3-oxopentanoate?
The InChIKey is WDWQQYJWLVCDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-7-16-11(15)13(5,6)10(14)8-9-17-12(2,3)4/h7-9H2,1-6H3.
What are the key properties of ethyl 5-tert-butylsulfanyl-2,2-dimethyl-3-oxopentanoate?
ethyl 5-tert-butylsulfanyl-2,2-dimethyl-3-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-3-oxopentanoate is sourced from PubChem (CID 86639991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).