(4-methylsulfanylphenyl) 4-benzylidenecyclohexa-1,5-diene-1-carboxylate

C21H18O2S — CID 150642323

IUPAC(4-methylsulfanylphenyl) 4-benzylidenecyclohexa-1,5-diene-1-carboxylate
SMILESCSc1ccc(OC(=O)C2=CCC(=Cc3ccccc3)C=C2)cc1
InChIInChI=1S/C21H18O2S/c1-24-20-13-11-19(12-14-20)23-21(22)18-9-7-17(8-10-18)15-16-5-3-2-4-6-16/h2-7,9-15H,8H2,1H3
InChIKeyJAEDKCUGQXCCSE-UHFFFAOYSA-N
MW334.44 g/mol
LogP5.28
Rot. Bonds4

About (4-methylsulfanylphenyl) 4-benzylidenecyclohexa-1,5-diene-1-carboxylate

(4-methylsulfanylphenyl) 4-benzylidenecyclohexa-1,5-diene-1-carboxylate (PubChem CID 150642323) has the molecular formula C21H18O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is (4-methylsulfanylphenyl) 4-benzylidenecyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl) 4-benzylidenecyclohexa-1,5-diene-1-carboxylate
PubChem CID150642323
Molecular FormulaC21H18O2S
Molecular Weight334.44 g/mol
Exact Mass334.10
IUPAC Name(4-methylsulfanylphenyl) 4-benzylidenecyclohexa-1,5-diene-1-carboxylate
SMILESCSc1ccc(OC(=O)C2=CCC(=Cc3ccccc3)C=C2)cc1
InChIInChI=1S/C21H18O2S/c1-24-20-13-11-19(12-14-20)23-21(22)18-9-7-17(8-10-18)15-16-5-3-2-4-6-16/h2-7,9-15H,8H2,1H3
InChIKeyJAEDKCUGQXCCSE-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl) 4-benzylidenecyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of (4-methylsulfanylphenyl) 4-benzylidenecyclohexa-1,5-diene-1-carboxylate (CID 150642323) is (4-methylsulfanylphenyl) 4-benzylidenecyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for (4-methylsulfanylphenyl) 4-benzylidenecyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for (4-methylsulfanylphenyl) 4-benzylidenecyclohexa-1,5-diene-1-carboxylate is CSc1ccc(OC(=O)C2=CCC(=Cc3ccccc3)C=C2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl) 4-benzylidenecyclohexa-1,5-diene-1-carboxylate?
The InChIKey is JAEDKCUGQXCCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2S/c1-24-20-13-11-19(12-14-20)23-21(22)18-9-7-17(8-10-18)15-16-5-3-2-4-6-16/h2-7,9-15H,8H2,1H3.
What are the key properties of (4-methylsulfanylphenyl) 4-benzylidenecyclohexa-1,5-diene-1-carboxylate?
(4-methylsulfanylphenyl) 4-benzylidenecyclohexa-1,5-diene-1-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl) 4-benzylidenecyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 150642323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).