methyl 2-methylsulfanyl-4-phenyl-6-[(E)-2-phenylethenyl]benzoate

C23H20O2S — CID 102175021

IUPACmethyl 2-methylsulfanyl-4-phenyl-6-[(E)-2-phenylethenyl]benzoate
SMILESCOC(=O)c1c(/C=C/c2ccccc2)cc(-c2ccccc2)cc1SC
InChIInChI=1S/C23H20O2S/c1-25-23(24)22-19(14-13-17-9-5-3-6-10-17)15-20(16-21(22)26-2)18-11-7-4-8-12-18/h3-16H,1-2H3/b14-13+
InChIKeyAQNCBKURTXJNDS-BUHFOSPRSA-N
MW360.48 g/mol
LogP6.03
Rot. Bonds5

About methyl 2-methylsulfanyl-4-phenyl-6-[(E)-2-phenylethenyl]benzoate

methyl 2-methylsulfanyl-4-phenyl-6-[(E)-2-phenylethenyl]benzoate (PubChem CID 102175021) has the molecular formula C23H20O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-4-phenyl-6-[(E)-2-phenylethenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-4-phenyl-6-[(E)-2-phenylethenyl]benzoate
PubChem CID102175021
Molecular FormulaC23H20O2S
Molecular Weight360.48 g/mol
Exact Mass360.12
IUPAC Namemethyl 2-methylsulfanyl-4-phenyl-6-[(E)-2-phenylethenyl]benzoate
SMILESCOC(=O)c1c(/C=C/c2ccccc2)cc(-c2ccccc2)cc1SC
InChIInChI=1S/C23H20O2S/c1-25-23(24)22-19(14-13-17-9-5-3-6-10-17)15-20(16-21(22)26-2)18-11-7-4-8-12-18/h3-16H,1-2H3/b14-13+
InChIKeyAQNCBKURTXJNDS-BUHFOSPRSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-4-phenyl-6-[(E)-2-phenylethenyl]benzoate?
The IUPAC name of methyl 2-methylsulfanyl-4-phenyl-6-[(E)-2-phenylethenyl]benzoate (CID 102175021) is methyl 2-methylsulfanyl-4-phenyl-6-[(E)-2-phenylethenyl]benzoate.
What is the SMILES notation for methyl 2-methylsulfanyl-4-phenyl-6-[(E)-2-phenylethenyl]benzoate?
The canonical SMILES for methyl 2-methylsulfanyl-4-phenyl-6-[(E)-2-phenylethenyl]benzoate is COC(=O)c1c(/C=C/c2ccccc2)cc(-c2ccccc2)cc1SC.
What is the InChIKey of methyl 2-methylsulfanyl-4-phenyl-6-[(E)-2-phenylethenyl]benzoate?
The InChIKey is AQNCBKURTXJNDS-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H20O2S/c1-25-23(24)22-19(14-13-17-9-5-3-6-10-17)15-20(16-21(22)26-2)18-11-7-4-8-12-18/h3-16H,1-2H3/b14-13+.
What are the key properties of methyl 2-methylsulfanyl-4-phenyl-6-[(E)-2-phenylethenyl]benzoate?
methyl 2-methylsulfanyl-4-phenyl-6-[(E)-2-phenylethenyl]benzoate has a molecular weight of 360.48 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-4-phenyl-6-[(E)-2-phenylethenyl]benzoate is sourced from PubChem (CID 102175021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).