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

C22H24O3S — CID 134936970

IUPACmethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate
SMILESC=CCC1=C(C)C(Sc2ccccc2)(C(=O)OC)C(C)=C(CC=C)C1=O
InChIInChI=1S/C22H24O3S/c1-6-11-18-15(3)22(21(24)25-5,26-17-13-9-8-10-14-17)16(4)19(12-7-2)20(18)23/h6-10,13-14H,1-2,11-12H2,3-5H3
InChIKeyZXRRAXHBCDDRPG-UHFFFAOYSA-N
MW368.50 g/mol
LogP5.06
Rot. Bonds7

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

methyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate (PubChem CID 134936970) has the molecular formula C22H24O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is methyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate
PubChem CID134936970
Molecular FormulaC22H24O3S
Molecular Weight368.50 g/mol
Exact Mass368.14
IUPAC Namemethyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate
SMILESC=CCC1=C(C)C(Sc2ccccc2)(C(=O)OC)C(C)=C(CC=C)C1=O
InChIInChI=1S/C22H24O3S/c1-6-11-18-15(3)22(21(24)25-5,26-17-13-9-8-10-14-17)16(4)19(12-7-2)20(18)23/h6-10,13-14H,1-2,11-12H2,3-5H3
InChIKeyZXRRAXHBCDDRPG-UHFFFAOYSA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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
Methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134937812
Methyl 3-methyl-2-phenylsulfanylbutanoate
CID 12865612
methyl (Z)-4-(3-oxocyclohexyl)-3-phenylsulfanylbut-2-enoate
CID 13699480
Methyl 4-(phenylsulfanyl)-3-cyclohexene-1-carboxylate
CID 12308502
ethyl (E)-4-phenylsulfanyl-2-prop-2-enylpent-3-enoate
CID 13843909
(6R)-2,6-dimethyl-3-phenylsulfanyl-6-prop-2-enylcyclohex-2-en-1-one
CID 25191168
Prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 25191173
ethyl (2S)-2-methyl-3-oxo-2-phenylsulfanylbutanoate
CID 101765802
(6R)-2,6-dimethyl-3-phenylsulfanyl-6-[(E)-prop-1-enyl]cyclohex-2-en-1-one
CID 102037620
methyl 2-[(E)-2-phenylethenyl]-2-prop-2-enylsulfanylpent-4-enoate
CID 126961916
Methyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134936210

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate (CID 134936970) is methyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-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-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate is C=CCC1=C(C)C(Sc2ccccc2)(C(=O)OC)C(C)=C(CC=C)C1=O.
What is the InChIKey of methyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate?
The InChIKey is ZXRRAXHBCDDRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3S/c1-6-11-18-15(3)22(21(24)25-5,26-17-13-9-8-10-14-17)16(4)19(12-7-2)20(18)23/h6-10,13-14H,1-2,11-12H2,3-5H3.
What are the key properties of methyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate?
methyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate has a molecular weight of 368.50 g/mol, XLogP of 5.06, 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-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 134936970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).