methyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanylcyclohex-3-en-1-yl)acetate

C18H17NO4S — CID 15956218

IUPACmethyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanylcyclohex-3-en-1-yl)acetate
SMILESCOC(=O)C(C#N)C1C(=O)C(C)=C(C)C(=O)C1Sc1ccccc1
InChIInChI=1S/C18H17NO4S/c1-10-11(2)16(21)17(24-12-7-5-4-6-8-12)14(15(10)20)13(9-19)18(22)23-3/h4-8,13-14,17H,1-3H3
InChIKeyZTULPAQHHMAHPH-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.56
Rot. Bonds4

About methyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanylcyclohex-3-en-1-yl)acetate

methyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanylcyclohex-3-en-1-yl)acetate (PubChem CID 15956218) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is methyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanylcyclohex-3-en-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanylcyclohex-3-en-1-yl)acetate
PubChem CID15956218
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Namemethyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanylcyclohex-3-en-1-yl)acetate
SMILESCOC(=O)C(C#N)C1C(=O)C(C)=C(C)C(=O)C1Sc1ccccc1
InChIInChI=1S/C18H17NO4S/c1-10-11(2)16(21)17(24-12-7-5-4-6-8-12)14(15(10)20)13(9-19)18(22)23-3/h4-8,13-14,17H,1-3H3
InChIKeyZTULPAQHHMAHPH-UHFFFAOYSA-N
XLogP2.56
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanylcyclohex-3-en-1-yl)acetate with MolForge

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Launch Full Analysis

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-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 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-cyano-5-oxo-3-phenyl-5-(2-thienyl)valerate
CID 14950533
methyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate
CID 139056997
methyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate
CID 139090282
Methyl8-cyano-1,1,3,3-tetramethyl-2-oxo-7-phenyl-5-thiaspiro[3.4]octane-8-carboxylate
CID 7203613

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanylcyclohex-3-en-1-yl)acetate?
The IUPAC name of methyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanylcyclohex-3-en-1-yl)acetate (CID 15956218) is methyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanylcyclohex-3-en-1-yl)acetate.
What is the SMILES notation for methyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanylcyclohex-3-en-1-yl)acetate?
The canonical SMILES for methyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanylcyclohex-3-en-1-yl)acetate is COC(=O)C(C#N)C1C(=O)C(C)=C(C)C(=O)C1Sc1ccccc1.
What is the InChIKey of methyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanylcyclohex-3-en-1-yl)acetate?
The InChIKey is ZTULPAQHHMAHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-10-11(2)16(21)17(24-12-7-5-4-6-8-12)14(15(10)20)13(9-19)18(22)23-3/h4-8,13-14,17H,1-3H3.
What are the key properties of methyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanylcyclohex-3-en-1-yl)acetate?
methyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanylcyclohex-3-en-1-yl)acetate has a molecular weight of 343.40 g/mol, XLogP of 2.56, 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-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanylcyclohex-3-en-1-yl)acetate is sourced from PubChem (CID 15956218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).