methyl 2-(1-methylsulfanylcyclobutyl)-4,6-dioxocyclohexane-1-carboxylate

C13H18O4S — CID 54159368

IUPACmethyl 2-(1-methylsulfanylcyclobutyl)-4,6-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)CC(=O)CC1C1(SC)CCC1
InChIInChI=1S/C13H18O4S/c1-17-12(16)11-9(6-8(14)7-10(11)15)13(18-2)4-3-5-13/h9,11H,3-7H2,1-2H3
InChIKeyONIMUGIBWRYUDV-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.61
Rot. Bonds3

About methyl 2-(1-methylsulfanylcyclobutyl)-4,6-dioxocyclohexane-1-carboxylate

methyl 2-(1-methylsulfanylcyclobutyl)-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 54159368) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 2-(1-methylsulfanylcyclobutyl)-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-methylsulfanylcyclobutyl)-4,6-dioxocyclohexane-1-carboxylate
PubChem CID54159368
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Namemethyl 2-(1-methylsulfanylcyclobutyl)-4,6-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)CC(=O)CC1C1(SC)CCC1
InChIInChI=1S/C13H18O4S/c1-17-12(16)11-9(6-8(14)7-10(11)15)13(18-2)4-3-5-13/h9,11H,3-7H2,1-2H3
InChIKeyONIMUGIBWRYUDV-UHFFFAOYSA-N
XLogP1.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-Acetyl-6-(2-ethylsulfanyl-propyl)-2,4-dioxo-cyclohexanecarboxylic acid ethyl ester
CID 3116061
Ethyl 2-[2-(ethylthio)propyl]-4,6-dioxocyclohexanecarboxylate
CID 2834786
Methyl 2,4-dioxo-6-pentylcyclohexane-1-carboxylate
CID 123594437
Methyl 2-[2-(ethylthio)propyl]-4,6-dioxocyclohexanecarboxylate
CID 2834785
Methyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate
CID 13259250
Methyl 2-butyl-4,6-dioxocyclohexane-1-carboxylate
CID 20263851
2-Butyryl-5-(2-methylsulfonylethyl)-4-methoxycarbonyl-cyclohexane-1,3-dione
CID 20291513
2-(2-Ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid
CID 70462977
Ethyl 2-(2-methylsulfanylpropyl)-4,6-dioxo-cyclohexanecarboxylate
CID 90239164
Ethyl 2-(2-methylsulfanylethyl)-4,6-dioxo-cyclohexanecarboxylate
CID 90239583
Methyl 6-(2-ethylsulfanylpropyl)-2,4-dioxo-3-propanoylcyclohexane-1-carboxylate
CID 91552257
2-(2-Methylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid
CID 152171962

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methylsulfanylcyclobutyl)-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of methyl 2-(1-methylsulfanylcyclobutyl)-4,6-dioxocyclohexane-1-carboxylate (CID 54159368) is methyl 2-(1-methylsulfanylcyclobutyl)-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-(1-methylsulfanylcyclobutyl)-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-(1-methylsulfanylcyclobutyl)-4,6-dioxocyclohexane-1-carboxylate is COC(=O)C1C(=O)CC(=O)CC1C1(SC)CCC1.
What is the InChIKey of methyl 2-(1-methylsulfanylcyclobutyl)-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is ONIMUGIBWRYUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-17-12(16)11-9(6-8(14)7-10(11)15)13(18-2)4-3-5-13/h9,11H,3-7H2,1-2H3.
What are the key properties of methyl 2-(1-methylsulfanylcyclobutyl)-4,6-dioxocyclohexane-1-carboxylate?
methyl 2-(1-methylsulfanylcyclobutyl)-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 270.35 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methylsulfanylcyclobutyl)-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 54159368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).