ethyl 3-oxo-2-propan-2-ylsulfanylbutanoate

C9H16O3S — CID 10703390

IUPACethyl 3-oxo-2-propan-2-ylsulfanylbutanoate
SMILESCCOC(=O)C(SC(C)C)C(C)=O
InChIInChI=1S/C9H16O3S/c1-5-12-9(11)8(7(4)10)13-6(2)3/h6,8H,5H2,1-4H3
InChIKeyGKWBYNJJHVKFOC-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.65
Rot. Bonds5

About ethyl 3-oxo-2-propan-2-ylsulfanylbutanoate

ethyl 3-oxo-2-propan-2-ylsulfanylbutanoate (PubChem CID 10703390) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is ethyl 3-oxo-2-propan-2-ylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-propan-2-ylsulfanylbutanoate
PubChem CID10703390
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameethyl 3-oxo-2-propan-2-ylsulfanylbutanoate
SMILESCCOC(=O)C(SC(C)C)C(C)=O
InChIInChI=1S/C9H16O3S/c1-5-12-9(11)8(7(4)10)13-6(2)3/h6,8H,5H2,1-4H3
InChIKeyGKWBYNJJHVKFOC-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.65
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 3-oxo-2-propan-2-ylsulfanylbutanoate?
The IUPAC name of ethyl 3-oxo-2-propan-2-ylsulfanylbutanoate (CID 10703390) is ethyl 3-oxo-2-propan-2-ylsulfanylbutanoate.
What is the SMILES notation for ethyl 3-oxo-2-propan-2-ylsulfanylbutanoate?
The canonical SMILES for ethyl 3-oxo-2-propan-2-ylsulfanylbutanoate is CCOC(=O)C(SC(C)C)C(C)=O.
What is the InChIKey of ethyl 3-oxo-2-propan-2-ylsulfanylbutanoate?
The InChIKey is GKWBYNJJHVKFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-5-12-9(11)8(7(4)10)13-6(2)3/h6,8H,5H2,1-4H3.
What are the key properties of ethyl 3-oxo-2-propan-2-ylsulfanylbutanoate?
ethyl 3-oxo-2-propan-2-ylsulfanylbutanoate has a molecular weight of 204.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-propan-2-ylsulfanylbutanoate is sourced from PubChem (CID 10703390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).