(4-methyl-2-oxo-3-phenylsulfanylpentyl) acetate

C14H18O3S — CID 596563

IUPAC(4-methyl-2-oxo-3-phenylsulfanylpentyl) acetate
SMILESCC(=O)OCC(=O)C(Sc1ccccc1)C(C)C
InChIInChI=1S/C14H18O3S/c1-10(2)14(13(16)9-17-11(3)15)18-12-7-5-4-6-8-12/h4-8,10,14H,9H2,1-3H3
InChIKeyXTSYGBYVWUZFNH-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.94
Rot. Bonds6

About (4-methyl-2-oxo-3-phenylsulfanylpentyl) acetate

(4-methyl-2-oxo-3-phenylsulfanylpentyl) acetate (PubChem CID 596563) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is (4-methyl-2-oxo-3-phenylsulfanylpentyl) acetate.

Molecular Properties

Compound Name(4-methyl-2-oxo-3-phenylsulfanylpentyl) acetate
PubChem CID596563
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name(4-methyl-2-oxo-3-phenylsulfanylpentyl) acetate
SMILESCC(=O)OCC(=O)C(Sc1ccccc1)C(C)C
InChIInChI=1S/C14H18O3S/c1-10(2)14(13(16)9-17-11(3)15)18-12-7-5-4-6-8-12/h4-8,10,14H,9H2,1-3H3
InChIKeyXTSYGBYVWUZFNH-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

Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
(Phenylthio)acetic acid, butyl ester
CID 181774
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
Acetic acid 1-(p-tolylsulfanylcarbonyl)-butyl ester
CID 24972414
Methyl 5-phenylsulfanylpentanoate
CID 12718410
Ethyl 2-(benzenesulfonyl)-3-methylbutanoate
CID 15130525

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxo-3-phenylsulfanylpentyl) acetate?
The IUPAC name of (4-methyl-2-oxo-3-phenylsulfanylpentyl) acetate (CID 596563) is (4-methyl-2-oxo-3-phenylsulfanylpentyl) acetate.
What is the SMILES notation for (4-methyl-2-oxo-3-phenylsulfanylpentyl) acetate?
The canonical SMILES for (4-methyl-2-oxo-3-phenylsulfanylpentyl) acetate is CC(=O)OCC(=O)C(Sc1ccccc1)C(C)C.
What is the InChIKey of (4-methyl-2-oxo-3-phenylsulfanylpentyl) acetate?
The InChIKey is XTSYGBYVWUZFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-10(2)14(13(16)9-17-11(3)15)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-3-phenylsulfanylpentyl) acetate?
(4-methyl-2-oxo-3-phenylsulfanylpentyl) 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-3-phenylsulfanylpentyl) acetate is sourced from PubChem (CID 596563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).