(4-methyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate

C14H18O3S — CID 539120

IUPAC(4-methyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate
SMILESCC(=O)OC(C(=O)CSc1ccccc1)C(C)C
InChIInChI=1S/C14H18O3S/c1-10(2)14(17-11(3)15)13(16)9-18-12-7-5-4-6-8-12/h4-8,10,14H,9H2,1-3H3
InChIKeyAIBVHIOWSQBQQE-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.94
Rot. Bonds6

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

(4-methyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate (PubChem CID 539120) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is (4-methyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate.

Molecular Properties

Compound Name(4-methyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate
PubChem CID539120
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name(4-methyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate
SMILESCC(=O)OC(C(=O)CSc1ccccc1)C(C)C
InChIInChI=1S/C14H18O3S/c1-10(2)14(17-11(3)15)13(16)9-18-12-7-5-4-6-8-12/h4-8,10,14H,9H2,1-3H3
InChIKeyAIBVHIOWSQBQQE-UHFFFAOYSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)isobutyrate
CID 94772
Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
CID 3042010
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
(1-Fluoro-3-phenylsulfanylpropan-2-yl) acetate
CID 13791139
1-Phenylthio-1-acetoxy-3-tert-butyl-propan-2-one
CID 537354
1-Phenylthio-1-acetoxy-2-propanone
CID 538985
Tert-butyl 3-phenylsulfanylpropanoate
CID 12030892
1-Ethoxy-1-phenylthio-2-propanone
CID 12622843
Methyl 3-methyl-2-phenylsulfanylbutanoate
CID 12865612

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate?
The IUPAC name of (4-methyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate (CID 539120) is (4-methyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate.
What is the SMILES notation for (4-methyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate?
The canonical SMILES for (4-methyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate is CC(=O)OC(C(=O)CSc1ccccc1)C(C)C.
What is the InChIKey of (4-methyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate?
The InChIKey is AIBVHIOWSQBQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-10(2)14(17-11(3)15)13(16)9-18-12-7-5-4-6-8-12/h4-8,10,14H,9H2,1-3H3.
What are the key properties of (4-methyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate?
(4-methyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate has a molecular weight of 266.36 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxo-1-phenylsulfanylpentan-3-yl) acetate is sourced from PubChem (CID 539120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).