methyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate

C16H16O3S — CID 134937811

IUPACmethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)C1(Sc2ccccc2)C(C)=CC(=O)C=C1C
InChIInChI=1S/C16H16O3S/c1-11-9-13(17)10-12(2)16(11,15(18)19-3)20-14-7-5-4-6-8-14/h4-10H,1-3H3
InChIKeyLRIHTIFRYHSBMB-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.17
Rot. Bonds3

About methyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate

methyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate (PubChem CID 134937811) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
PubChem CID134937811
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Namemethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)C1(Sc2ccccc2)C(C)=CC(=O)C=C1C
InChIInChI=1S/C16H16O3S/c1-11-9-13(17)10-12(2)16(11,15(18)19-3)20-14-7-5-4-6-8-14/h4-10H,1-3H3
InChIKeyLRIHTIFRYHSBMB-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate (CID 134937811) is methyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate is COC(=O)C1(Sc2ccccc2)C(C)=CC(=O)C=C1C.
What is the InChIKey of methyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate?
The InChIKey is LRIHTIFRYHSBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-11-9-13(17)10-12(2)16(11,15(18)19-3)20-14-7-5-4-6-8-14/h4-10H,1-3H3.
What are the key properties of methyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate?
methyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 134937811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).