methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate

C22H19F5O3S — CID 134936971

IUPACmethyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate
SMILESC=CCC1=C(C)C(Sc2c(F)c(F)c(F)c(F)c2F)(C(=O)OC)C(C)=C(CC=C)C1=O
InChIInChI=1S/C22H19F5O3S/c1-6-8-12-10(3)22(21(29)30-5,11(4)13(9-7-2)19(12)28)31-20-17(26)15(24)14(23)16(25)18(20)27/h6-7H,1-2,8-9H2,3-5H3
InChIKeyGRKVGLSKYCARSP-UHFFFAOYSA-N
MW458.45 g/mol
LogP5.75
Rot. Bonds7

About methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate

methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate (PubChem CID 134936971) has the molecular formula C22H19F5O3S and a molecular weight of 458.45 g/mol. Its IUPAC name is methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate
PubChem CID134936971
Molecular FormulaC22H19F5O3S
Molecular Weight458.45 g/mol
Exact Mass458.10
IUPAC Namemethyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate
SMILESC=CCC1=C(C)C(Sc2c(F)c(F)c(F)c(F)c2F)(C(=O)OC)C(C)=C(CC=C)C1=O
InChIInChI=1S/C22H19F5O3S/c1-6-8-12-10(3)22(21(29)30-5,11(4)13(9-7-2)19(12)28)31-20-17(26)15(24)14(23)16(25)18(20)27/h6-7H,1-2,8-9H2,3-5H3
InChIKeyGRKVGLSKYCARSP-UHFFFAOYSA-N
XLogP5.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.45
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134936716
Chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134936720
Chloromethyl 2,6-dimethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134937540
Methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134937812
Chloromethyl 2,6-dimethyl-4-oxo-3,5-bis(prop-2-enyl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134937818
Methyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134936210
Chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134936574
Methyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate
CID 134936970
Chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate
CID 134937108
Chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134937445
Methyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134937811

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate (CID 134936971) is methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate is C=CCC1=C(C)C(Sc2c(F)c(F)c(F)c(F)c2F)(C(=O)OC)C(C)=C(CC=C)C1=O.
What is the InChIKey of methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate?
The InChIKey is GRKVGLSKYCARSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5O3S/c1-6-8-12-10(3)22(21(29)30-5,11(4)13(9-7-2)19(12)28)31-20-17(26)15(24)14(23)16(25)18(20)27/h6-7H,1-2,8-9H2,3-5H3.
What are the key properties of methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate?
methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate has a molecular weight of 458.45 g/mol, XLogP of 5.75, 7 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-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 134936971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).