methyl 3-methyl-4-oxo-2-phenylsulfanylcyclopent-2-ene-1-carboxylate

C14H14O3S — CID 165351105

IUPACmethyl 3-methyl-4-oxo-2-phenylsulfanylcyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1CC(=O)C(C)=C1Sc1ccccc1
InChIInChI=1S/C14H14O3S/c1-9-12(15)8-11(14(16)17-2)13(9)18-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3
InChIKeyHPIFXGMPPPTSAV-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.81
Rot. Bonds3

About methyl 3-methyl-4-oxo-2-phenylsulfanylcyclopent-2-ene-1-carboxylate

methyl 3-methyl-4-oxo-2-phenylsulfanylcyclopent-2-ene-1-carboxylate (PubChem CID 165351105) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is methyl 3-methyl-4-oxo-2-phenylsulfanylcyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-4-oxo-2-phenylsulfanylcyclopent-2-ene-1-carboxylate
PubChem CID165351105
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Namemethyl 3-methyl-4-oxo-2-phenylsulfanylcyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1CC(=O)C(C)=C1Sc1ccccc1
InChIInChI=1S/C14H14O3S/c1-9-12(15)8-11(14(16)17-2)13(9)18-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3
InChIKeyHPIFXGMPPPTSAV-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-3,6-dioxo-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)acetate
CID 44409736
Methyl 2-cyano-2-[2-(4-fluorophenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate
CID 135079508
3-(4-Methylpent-3-enyl)-4-(2-methylprop-1-enyl)-3-phenylsulfanyloxolan-2-one
CID 395711
Methyl 4-oxo-5-(phenylsulfanyl)pentanoate
CID 13709046
Methyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134936210
Methyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134937811
Methyl (1s,5r)-[4-oxo-5-(phenylthiomethyl)cyclopent-2en-1-yl]acetate
CID 146018460
Ethyl 3-methyl-4-oxo-3-phenylsulfanylpentanoate
CID 15371545
Methyl 5-methyl-2-(phenylsulfanyl)hexanoate
CID 71391857
Methyl 1-(phenylsulfanyl)cyclopentane-1-carboxylate
CID 71391858
(3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propan-2-yloxolan-2-one
CID 101993408

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-oxo-2-phenylsulfanylcyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl 3-methyl-4-oxo-2-phenylsulfanylcyclopent-2-ene-1-carboxylate (CID 165351105) is methyl 3-methyl-4-oxo-2-phenylsulfanylcyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl 3-methyl-4-oxo-2-phenylsulfanylcyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl 3-methyl-4-oxo-2-phenylsulfanylcyclopent-2-ene-1-carboxylate is COC(=O)C1CC(=O)C(C)=C1Sc1ccccc1.
What is the InChIKey of methyl 3-methyl-4-oxo-2-phenylsulfanylcyclopent-2-ene-1-carboxylate?
The InChIKey is HPIFXGMPPPTSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-9-12(15)8-11(14(16)17-2)13(9)18-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3.
What are the key properties of methyl 3-methyl-4-oxo-2-phenylsulfanylcyclopent-2-ene-1-carboxylate?
methyl 3-methyl-4-oxo-2-phenylsulfanylcyclopent-2-ene-1-carboxylate has a molecular weight of 262.33 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-oxo-2-phenylsulfanylcyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 165351105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).