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

C20H21NO4S — CID 15956224

IUPACmethyl 2-cyano-2-[6-(3,4-dimethylphenyl)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)C1Sc1ccc(C)c(C)c1
InChIInChI=1S/C20H21NO4S/c1-10-6-7-14(8-11(10)2)26-19-16(15(9-21)20(24)25-5)17(22)12(3)13(4)18(19)23/h6-8,15-16,19H,1-5H3
InChIKeyWZJGRNIZTLSNAH-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.18
Rot. Bonds4

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

methyl 2-cyano-2-[6-(3,4-dimethylphenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate (PubChem CID 15956224) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is methyl 2-cyano-2-[6-(3,4-dimethylphenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[6-(3,4-dimethylphenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate
PubChem CID15956224
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Namemethyl 2-cyano-2-[6-(3,4-dimethylphenyl)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)C1Sc1ccc(C)c(C)c1
InChIInChI=1S/C20H21NO4S/c1-10-6-7-14(8-11(10)2)26-19-16(15(9-21)20(24)25-5)17(22)12(3)13(4)18(19)23/h6-8,15-16,19H,1-5H3
InChIKeyWZJGRNIZTLSNAH-UHFFFAOYSA-N
XLogP3.18
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-cyano-2-[6-(3,4-dimethylphenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-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-[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-(3,4-dimethylphenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate
CID 44409741
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[6-(3,4-dimethylphenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate?
The IUPAC name of methyl 2-cyano-2-[6-(3,4-dimethylphenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate (CID 15956224) is methyl 2-cyano-2-[6-(3,4-dimethylphenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-cyano-2-[6-(3,4-dimethylphenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-cyano-2-[6-(3,4-dimethylphenyl)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)C1Sc1ccc(C)c(C)c1.
What is the InChIKey of methyl 2-cyano-2-[6-(3,4-dimethylphenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate?
The InChIKey is WZJGRNIZTLSNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-10-6-7-14(8-11(10)2)26-19-16(15(9-21)20(24)25-5)17(22)12(3)13(4)18(19)23/h6-8,15-16,19H,1-5H3.
What are the key properties of methyl 2-cyano-2-[6-(3,4-dimethylphenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate?
methyl 2-cyano-2-[6-(3,4-dimethylphenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate has a molecular weight of 371.46 g/mol, XLogP of 3.18, 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-(3,4-dimethylphenyl)sulfanyl-3,4-dimethyl-2,5-dioxocyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 15956224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).