methyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate

C18H14FNO4S — CID 135079508

IUPACmethyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate
SMILESCOC(=O)C(C#N)C1=C(Sc2ccc(F)cc2)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H14FNO4S/c1-9-10(2)16(22)17(25-12-6-4-11(19)5-7-12)14(15(9)21)13(8-20)18(23)24-3/h4-7,13H,1-3H3
InChIKeyWGQVPQANDCACFF-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.97
Rot. Bonds4

About methyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate

methyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate (PubChem CID 135079508) has the molecular formula C18H14FNO4S and a molecular weight of 359.38 g/mol. Its IUPAC name is methyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate
PubChem CID135079508
Molecular FormulaC18H14FNO4S
Molecular Weight359.38 g/mol
Exact Mass359.06
IUPAC Namemethyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate
SMILESCOC(=O)C(C#N)C1=C(Sc2ccc(F)cc2)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H14FNO4S/c1-9-10(2)16(22)17(25-12-6-4-11(19)5-7-12)14(15(9)21)13(8-20)18(23)24-3/h4-7,13H,1-3H3
InChIKeyWGQVPQANDCACFF-UHFFFAOYSA-N
XLogP2.97
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze methyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate with MolForge

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Related Compounds

Methyl 2-cyano-2-[6-(3-fluorophenyl)sulfanyl-3,4-dimethyl-2,5-dioxo-cyclohex-3-en-1-yl]acetate
CID 15956220
Methyl 2-cyano-2-[2-(3-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate
CID 44409691
Methyl 2-cyano-2-[4,5-dimethyl-2-(3-methylphenyl)sulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate
CID 44409719
Methyl 2-cyano-2-(4,5-dimethyl-3,6-dioxo-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)acetate
CID 44409736
Methyl 2-cyano-2-[4,5-dimethyl-2-(4-methylphenyl)sulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate
CID 44409740
Methyl 2-cyano-2-[2-(3,4-dimethylphenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate
CID 44409741
Methyl 3-methyl-4-oxo-2-(phenylthio)-2-cyclopentene-1-carboxylate
CID 165351105

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate?
The IUPAC name of methyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate (CID 135079508) is methyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate.
What is the SMILES notation for methyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate?
The canonical SMILES for methyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate is COC(=O)C(C#N)C1=C(Sc2ccc(F)cc2)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of methyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate?
The InChIKey is WGQVPQANDCACFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO4S/c1-9-10(2)16(22)17(25-12-6-4-11(19)5-7-12)14(15(9)21)13(8-20)18(23)24-3/h4-7,13H,1-3H3.
What are the key properties of methyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate?
methyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate has a molecular weight of 359.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate is sourced from PubChem (CID 135079508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).