(4,4-dimethyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate

C15H20O3S — CID 539299

IUPAC(4,4-dimethyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate
SMILESCC(=O)OC(C(=O)CSc1ccccc1)C(C)(C)C
InChIInChI=1S/C15H20O3S/c1-11(16)18-14(15(2,3)4)13(17)10-19-12-8-6-5-7-9-12/h5-9,14H,10H2,1-4H3
InChIKeyYGEHLYAPLQLLME-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.33
Rot. Bonds5

About (4,4-dimethyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate

(4,4-dimethyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate (PubChem CID 539299) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate
PubChem CID539299
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name(4,4-dimethyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate
SMILESCC(=O)OC(C(=O)CSc1ccccc1)C(C)(C)C
InChIInChI=1S/C15H20O3S/c1-11(16)18-14(15(2,3)4)13(17)10-19-12-8-6-5-7-9-12/h5-9,14H,10H2,1-4H3
InChIKeyYGEHLYAPLQLLME-UHFFFAOYSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate?
The IUPAC name of (4,4-dimethyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate (CID 539299) is (4,4-dimethyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate.
What is the SMILES notation for (4,4-dimethyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate?
The canonical SMILES for (4,4-dimethyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate is CC(=O)OC(C(=O)CSc1ccccc1)C(C)(C)C.
What is the InChIKey of (4,4-dimethyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate?
The InChIKey is YGEHLYAPLQLLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-11(16)18-14(15(2,3)4)13(17)10-19-12-8-6-5-7-9-12/h5-9,14H,10H2,1-4H3.
What are the key properties of (4,4-dimethyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate?
(4,4-dimethyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate has a molecular weight of 280.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate is sourced from PubChem (CID 539299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).