benzoyl 4-methylsulfanylbenzoate

C15H12O3S — CID 88817046

IUPACbenzoyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C15H12O3S/c1-19-13-9-7-12(8-10-13)15(17)18-14(16)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyVIWZVQYWZDOHHY-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.41
Rot. Bonds3

About benzoyl 4-methylsulfanylbenzoate

benzoyl 4-methylsulfanylbenzoate (PubChem CID 88817046) has the molecular formula C15H12O3S and a molecular weight of 272.32 g/mol. Its IUPAC name is benzoyl 4-methylsulfanylbenzoate.

Molecular Properties

Compound Namebenzoyl 4-methylsulfanylbenzoate
PubChem CID88817046
Molecular FormulaC15H12O3S
Molecular Weight272.32 g/mol
Exact Mass272.05
IUPAC Namebenzoyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C15H12O3S/c1-19-13-9-7-12(8-10-13)15(17)18-14(16)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyVIWZVQYWZDOHHY-UHFFFAOYSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzoyl benzoate;methylperoxymethane
CID 88758305
[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
CID 132510900
2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate
CID 91721060
CID 162308474
CID 162308474
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 9064395
benzoyl benzoate;2-methylprop-2-enoic acid
CID 87155251
[3-(4-methylsulfanylphenyl)sulfanylbenzoyl] 2-(4-methylsulfanylphenyl)sulfanylbenzoate
CID 56692255
benzoyl benzoate;benzoyl chloride
CID 157050310
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
benzoyl benzoate;N,N-dimethylethanamine
CID 174532013
fluorobenzene;4-methylsulfanylbenzamide
CID 143044718
[(E)-2-benzoyloxy-1,2-bis(4-methylphenyl)ethenyl] benzoate
CID 122517190

Frequently Asked Questions

What is the IUPAC name of benzoyl 4-methylsulfanylbenzoate?
The IUPAC name of benzoyl 4-methylsulfanylbenzoate (CID 88817046) is benzoyl 4-methylsulfanylbenzoate.
What is the SMILES notation for benzoyl 4-methylsulfanylbenzoate?
The canonical SMILES for benzoyl 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OC(=O)c2ccccc2)cc1.
What is the InChIKey of benzoyl 4-methylsulfanylbenzoate?
The InChIKey is VIWZVQYWZDOHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c1-19-13-9-7-12(8-10-13)15(17)18-14(16)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of benzoyl 4-methylsulfanylbenzoate?
benzoyl 4-methylsulfanylbenzoate has a molecular weight of 272.32 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 4-methylsulfanylbenzoate is sourced from PubChem (CID 88817046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).