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

C18H16FNO4S — CID 15956220

IUPACmethyl 2-cyano-2-[6-(3-fluorophenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate
SMILESCOC(=O)C(C#N)C1C(=O)C(C)=C(C)C(=O)C1Sc1cccc(F)c1
InChIInChI=1S/C18H16FNO4S/c1-9-10(2)16(22)17(25-12-6-4-5-11(19)7-12)14(15(9)21)13(8-20)18(23)24-3/h4-7,13-14,17H,1-3H3
InChIKeyPSBSUGGTNIYHNX-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.70
Rot. Bonds4

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

methyl 2-cyano-2-[6-(3-fluorophenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate (PubChem CID 15956220) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is methyl 2-cyano-2-[6-(3-fluorophenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[6-(3-fluorophenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate
PubChem CID15956220
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC Namemethyl 2-cyano-2-[6-(3-fluorophenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate
SMILESCOC(=O)C(C#N)C1C(=O)C(C)=C(C)C(=O)C1Sc1cccc(F)c1
InChIInChI=1S/C18H16FNO4S/c1-9-10(2)16(22)17(25-12-6-4-5-11(19)7-12)14(15(9)21)13(8-20)18(23)24-3/h4-7,13-14,17H,1-3H3
InChIKeyPSBSUGGTNIYHNX-UHFFFAOYSA-N
XLogP2.70
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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-2-(4-methylphenyl)sulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate
CID 44409740
Methyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate
CID 135079508
Methyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanyl-cyclohex-3-en-1-yl)acetate
CID 15956218
Methyl 2-cyano-2-[3,4-dimethyl-2,5-dioxo-6-(p-tolylsulfanyl)cyclohex-3-en-1-yl]acetate
CID 15956219
Methyl 2-cyano-2-[3,4-dimethyl-6-(m-tolylsulfanyl)-2,5-dioxo-cyclohex-3-en-1-yl]acetate
CID 15956221
Methyl 2-cyano-2-[6-(3,4-dimethylphenyl)sulfanyl-3,4-dimethyl-2,5-dioxo-cyclohex-3-en-1-yl]acetate
CID 15956224
Methyl 2-[(4-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate
CID 58107846
Methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate
CID 58107872
methyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate
CID 139056997
Methyl 2-(benzenesulfonyl)-3-cyano-5-oxo-5-phenylpentanoate
CID 49852096

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[6-(3-fluorophenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate?
The IUPAC name of methyl 2-cyano-2-[6-(3-fluorophenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate (CID 15956220) is methyl 2-cyano-2-[6-(3-fluorophenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-cyano-2-[6-(3-fluorophenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-cyano-2-[6-(3-fluorophenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate is COC(=O)C(C#N)C1C(=O)C(C)=C(C)C(=O)C1Sc1cccc(F)c1.
What is the InChIKey of methyl 2-cyano-2-[6-(3-fluorophenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate?
The InChIKey is PSBSUGGTNIYHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S/c1-9-10(2)16(22)17(25-12-6-4-5-11(19)7-12)14(15(9)21)13(8-20)18(23)24-3/h4-7,13-14,17H,1-3H3.
What are the key properties of methyl 2-cyano-2-[6-(3-fluorophenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate?
methyl 2-cyano-2-[6-(3-fluorophenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate has a molecular weight of 361.39 g/mol, XLogP of 2.70, 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-[6-(3-fluorophenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 15956220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).