ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate

C10H18O3S — CID 65127679

IUPACethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)CSCC
InChIInChI=1S/C10H18O3S/c1-5-13-9(12)10(3,4)8(11)7-14-6-2/h5-7H2,1-4H3
InChIKeyWBQKBEIEXRPIKS-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.90
Rot. Bonds6

About ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate

ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate (PubChem CID 65127679) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate
PubChem CID65127679
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Nameethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)CSCC
InChIInChI=1S/C10H18O3S/c1-5-13-9(12)10(3,4)8(11)7-14-6-2/h5-7H2,1-4H3
InChIKeyWBQKBEIEXRPIKS-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.90
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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Related Compounds

ethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate
CID 103289000
6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid
CID 11009344
ethyl 2,2-dimethyl-3-oxooctanoate
CID 175381300
ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate
CID 113369858
diethyl 2-methyl-2-(trideuteriomethyl)propanedioate
CID 151989927
ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate
CID 79964069
ethyl 2,2,4-trimethyl-3-oxohexanoate
CID 63717246
ethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate
CID 114470322
ethyl 2,2-diethoxy-3-ethylsulfanylpropanoate
CID 88809110
ethyl 4-methoxy-2,2-dimethyl-3-oxopentanoate
CID 79616726
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate?
The IUPAC name of ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate (CID 65127679) is ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate is CCOC(=O)C(C)(C)C(=O)CSCC.
What is the InChIKey of ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate?
The InChIKey is WBQKBEIEXRPIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-5-13-9(12)10(3,4)8(11)7-14-6-2/h5-7H2,1-4H3.
What are the key properties of ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate?
ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate has a molecular weight of 218.32 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 65127679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).