methyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate

C18H20O3S — CID 134936210

IUPACmethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)C1(Sc2ccccc2)C(C)=C(C)C(=O)C(C)=C1C
InChIInChI=1S/C18H20O3S/c1-11-13(3)18(17(20)21-5,14(4)12(2)16(11)19)22-15-9-7-6-8-10-15/h6-10H,1-5H3
InChIKeyNWXOCTYLAOBCES-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.95
Rot. Bonds3

About methyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate

methyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate (PubChem CID 134936210) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is methyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
PubChem CID134936210
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Namemethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)C1(Sc2ccccc2)C(C)=C(C)C(=O)C(C)=C1C
InChIInChI=1S/C18H20O3S/c1-11-13(3)18(17(20)21-5,14(4)12(2)16(11)19)22-15-9-7-6-8-10-15/h6-10H,1-5H3
InChIKeyNWXOCTYLAOBCES-UHFFFAOYSA-N
XLogP3.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of methyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate (CID 134936210) is methyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for methyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate is COC(=O)C1(Sc2ccccc2)C(C)=C(C)C(=O)C(C)=C1C.
What is the InChIKey of methyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate?
The InChIKey is NWXOCTYLAOBCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-11-13(3)18(17(20)21-5,14(4)12(2)16(11)19)22-15-9-7-6-8-10-15/h6-10H,1-5H3.
What are the key properties of methyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate?
methyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate has a molecular weight of 316.42 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 134936210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).