methyl 4-[2-(2-phenylsulfanylphenyl)ethenyl]benzoate

C22H18O2S — CID 54354248

IUPACmethyl 4-[2-(2-phenylsulfanylphenyl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2ccccc2Sc2ccccc2)cc1
InChIInChI=1S/C22H18O2S/c1-24-22(23)19-15-12-17(13-16-19)11-14-18-7-5-6-10-21(18)25-20-8-3-2-4-9-20/h2-16H,1H3
InChIKeyUHZHSVDJBZWFKR-UHFFFAOYSA-N
MW346.45 g/mol
LogP5.79
Rot. Bonds5

About methyl 4-[2-(2-phenylsulfanylphenyl)ethenyl]benzoate

methyl 4-[2-(2-phenylsulfanylphenyl)ethenyl]benzoate (PubChem CID 54354248) has the molecular formula C22H18O2S and a molecular weight of 346.45 g/mol. Its IUPAC name is methyl 4-[2-(2-phenylsulfanylphenyl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-phenylsulfanylphenyl)ethenyl]benzoate
PubChem CID54354248
Molecular FormulaC22H18O2S
Molecular Weight346.45 g/mol
Exact Mass346.10
IUPAC Namemethyl 4-[2-(2-phenylsulfanylphenyl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2ccccc2Sc2ccccc2)cc1
InChIInChI=1S/C22H18O2S/c1-24-22(23)19-15-12-17(13-16-19)11-14-18-7-5-6-10-21(18)25-20-8-3-2-4-9-20/h2-16H,1H3
InChIKeyUHZHSVDJBZWFKR-UHFFFAOYSA-N
XLogP5.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 135273845
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-[2-(methylcarbamoyl)phenyl]sulfanylbenzoate
CID 10638032
CID 178070963
CID 178070963
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
ethane;methoxymethane;methyl benzoate
CID 90999424
(4-methoxycarbonylphenyl)-triphenylphosphanium
CID 19810472
methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate
CID 5468975
methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate
CID 177480550

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-phenylsulfanylphenyl)ethenyl]benzoate?
The IUPAC name of methyl 4-[2-(2-phenylsulfanylphenyl)ethenyl]benzoate (CID 54354248) is methyl 4-[2-(2-phenylsulfanylphenyl)ethenyl]benzoate.
What is the SMILES notation for methyl 4-[2-(2-phenylsulfanylphenyl)ethenyl]benzoate?
The canonical SMILES for methyl 4-[2-(2-phenylsulfanylphenyl)ethenyl]benzoate is COC(=O)c1ccc(C=Cc2ccccc2Sc2ccccc2)cc1.
What is the InChIKey of methyl 4-[2-(2-phenylsulfanylphenyl)ethenyl]benzoate?
The InChIKey is UHZHSVDJBZWFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O2S/c1-24-22(23)19-15-12-17(13-16-19)11-14-18-7-5-6-10-21(18)25-20-8-3-2-4-9-20/h2-16H,1H3.
What are the key properties of methyl 4-[2-(2-phenylsulfanylphenyl)ethenyl]benzoate?
methyl 4-[2-(2-phenylsulfanylphenyl)ethenyl]benzoate has a molecular weight of 346.45 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-phenylsulfanylphenyl)ethenyl]benzoate is sourced from PubChem (CID 54354248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).