(1-oxo-1-phenylsulfanylpentan-2-yl) acetate

C13H16O3S — CID 134976097

IUPAC(1-oxo-1-phenylsulfanylpentan-2-yl) acetate
SMILESCCCC(OC(C)=O)C(=O)Sc1ccccc1
InChIInChI=1S/C13H16O3S/c1-3-7-12(16-10(2)14)13(15)17-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3
InChIKeyWUTIGUGLOSBXRD-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.04
Rot. Bonds5

About (1-oxo-1-phenylsulfanylpentan-2-yl) acetate

(1-oxo-1-phenylsulfanylpentan-2-yl) acetate (PubChem CID 134976097) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is (1-oxo-1-phenylsulfanylpentan-2-yl) acetate.

Molecular Properties

Compound Name(1-oxo-1-phenylsulfanylpentan-2-yl) acetate
PubChem CID134976097
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Name(1-oxo-1-phenylsulfanylpentan-2-yl) acetate
SMILESCCCC(OC(C)=O)C(=O)Sc1ccccc1
InChIInChI=1S/C13H16O3S/c1-3-7-12(16-10(2)14)13(15)17-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3
InChIKeyWUTIGUGLOSBXRD-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl 3-phenylthiopropionate
CID 320403
Methyl-4-(phenylthio)butanoate
CID 12718409
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(Phenylthio)acetic acid, propyl ester
CID 177292
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
(Phenylthio)acetic acid, butyl ester
CID 181774
Ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
CID 10355041
(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

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylsulfanylpentan-2-yl) acetate?
The IUPAC name of (1-oxo-1-phenylsulfanylpentan-2-yl) acetate (CID 134976097) is (1-oxo-1-phenylsulfanylpentan-2-yl) acetate.
What is the SMILES notation for (1-oxo-1-phenylsulfanylpentan-2-yl) acetate?
The canonical SMILES for (1-oxo-1-phenylsulfanylpentan-2-yl) acetate is CCCC(OC(C)=O)C(=O)Sc1ccccc1.
What is the InChIKey of (1-oxo-1-phenylsulfanylpentan-2-yl) acetate?
The InChIKey is WUTIGUGLOSBXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-3-7-12(16-10(2)14)13(15)17-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3.
What are the key properties of (1-oxo-1-phenylsulfanylpentan-2-yl) acetate?
(1-oxo-1-phenylsulfanylpentan-2-yl) acetate has a molecular weight of 252.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylsulfanylpentan-2-yl) acetate is sourced from PubChem (CID 134976097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).