(2-oxo-2-phenylsulfanylethyl) benzoate

C15H12O3S — CID 86227789

IUPAC(2-oxo-2-phenylsulfanylethyl) benzoate
SMILESO=C(COC(=O)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C15H12O3S/c16-14(19-13-9-5-2-6-10-13)11-18-15(17)12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyZYQNLMOCXRVLHW-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.16
Rot. Bonds4

About (2-oxo-2-phenylsulfanylethyl) benzoate

(2-oxo-2-phenylsulfanylethyl) benzoate (PubChem CID 86227789) has the molecular formula C15H12O3S and a molecular weight of 272.32 g/mol. Its IUPAC name is (2-oxo-2-phenylsulfanylethyl) benzoate.

Molecular Properties

Compound Name(2-oxo-2-phenylsulfanylethyl) benzoate
PubChem CID86227789
Molecular FormulaC15H12O3S
Molecular Weight272.32 g/mol
Exact Mass272.05
IUPAC Name(2-oxo-2-phenylsulfanylethyl) benzoate
SMILESO=C(COC(=O)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C15H12O3S/c16-14(19-13-9-5-2-6-10-13)11-18-15(17)12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyZYQNLMOCXRVLHW-UHFFFAOYSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.16
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

(phenyldisulfanyl)methyl benzoate
CID 102400247
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
CID 172688243
CID 172688243
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
S-phenyl 2-iodoethanethioate
CID 71368123
1-S,8-S-diphenyl octanebis(thioate)
CID 587568
potassium hydroxymethyl benzoate
CID 22993318
2-benzoyloxyethyl benzoate;ethene
CID 67969171
chloroethane;ethyl benzoate
CID 91175503
phenacyl 4-aminobenzoate
CID 781350
benzyl benzoate
CID 2345
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenylsulfanylethyl) benzoate?
The IUPAC name of (2-oxo-2-phenylsulfanylethyl) benzoate (CID 86227789) is (2-oxo-2-phenylsulfanylethyl) benzoate.
What is the SMILES notation for (2-oxo-2-phenylsulfanylethyl) benzoate?
The canonical SMILES for (2-oxo-2-phenylsulfanylethyl) benzoate is O=C(COC(=O)c1ccccc1)Sc1ccccc1.
What is the InChIKey of (2-oxo-2-phenylsulfanylethyl) benzoate?
The InChIKey is ZYQNLMOCXRVLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c16-14(19-13-9-5-2-6-10-13)11-18-15(17)12-7-3-1-4-8-12/h1-10H,11H2.
What are the key properties of (2-oxo-2-phenylsulfanylethyl) benzoate?
(2-oxo-2-phenylsulfanylethyl) benzoate has a molecular weight of 272.32 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenylsulfanylethyl) benzoate is sourced from PubChem (CID 86227789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).