ethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate

C9H16O3S — CID 86125696

IUPACethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate
SMILESCCOC(=O)CSC(=O)C(C)(C)C
InChIInChI=1S/C9H16O3S/c1-5-12-7(10)6-13-8(11)9(2,3)4/h5-6H2,1-4H3
InChIKeyYUZSTFRKCVZXKW-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.86
Rot. Bonds3

About ethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate

ethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate (PubChem CID 86125696) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate
PubChem CID86125696
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate
SMILESCCOC(=O)CSC(=O)C(C)(C)C
InChIInChI=1S/C9H16O3S/c1-5-12-7(10)6-13-8(11)9(2,3)4/h5-6H2,1-4H3
InChIKeyYUZSTFRKCVZXKW-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate?
The IUPAC name of ethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate (CID 86125696) is ethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate is CCOC(=O)CSC(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate?
The InChIKey is YUZSTFRKCVZXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-5-12-7(10)6-13-8(11)9(2,3)4/h5-6H2,1-4H3.
What are the key properties of ethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate?
ethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate has a molecular weight of 204.29 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate is sourced from PubChem (CID 86125696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).