methyl 6-(2-ethylsulfanylpropyl)-2,4-dioxo-3-propanoylcyclohexane-1-carboxylate

C16H24O5S — CID 91552257

IUPACmethyl 6-(2-ethylsulfanylpropyl)-2,4-dioxo-3-propanoylcyclohexane-1-carboxylate
SMILESCCSC(C)CC1CC(=O)C(C(=O)CC)C(=O)C1C(=O)OC
InChIInChI=1S/C16H24O5S/c1-5-11(17)14-12(18)8-10(7-9(3)22-6-2)13(15(14)19)16(20)21-4/h9-10,13-14H,5-8H2,1-4H3
InChIKeyRJHWSEHOHWAMPA-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.06
Rot. Bonds7

About methyl 6-(2-ethylsulfanylpropyl)-2,4-dioxo-3-propanoylcyclohexane-1-carboxylate

methyl 6-(2-ethylsulfanylpropyl)-2,4-dioxo-3-propanoylcyclohexane-1-carboxylate (PubChem CID 91552257) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is methyl 6-(2-ethylsulfanylpropyl)-2,4-dioxo-3-propanoylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-ethylsulfanylpropyl)-2,4-dioxo-3-propanoylcyclohexane-1-carboxylate
PubChem CID91552257
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Namemethyl 6-(2-ethylsulfanylpropyl)-2,4-dioxo-3-propanoylcyclohexane-1-carboxylate
SMILESCCSC(C)CC1CC(=O)C(C(=O)CC)C(=O)C1C(=O)OC
InChIInChI=1S/C16H24O5S/c1-5-11(17)14-12(18)8-10(7-9(3)22-6-2)13(15(14)19)16(20)21-4/h9-10,13-14H,5-8H2,1-4H3
InChIKeyRJHWSEHOHWAMPA-UHFFFAOYSA-N
XLogP2.06
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-(2-ethylsulfanylpropyl)-2,4-dioxo-3-propanoylcyclohexane-1-carboxylate with MolForge

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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-[2-(ethylthio)propyl]-4,6-dioxocyclohexanecarboxylate
CID 2834785
dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-cyclohexyl-3-oxopropyl]propanedioate
CID 11100444
Methyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate
CID 13259250
2-Butyryl-5-(2-methylsulfonylethyl)-4-methoxycarbonyl-cyclohexane-1,3-dione
CID 20291513
Methyl 2,4-dioxo-3,6-di(propan-2-yl)-5-propylcyclohexane-1-carboxylate
CID 20469276
Methyl 2,4-dioxo-3,5,6-tripropylcyclohexane-1-carboxylate
CID 20469277
Methyl 3-ethyl-2,4-dioxo-5,6-dipropylcyclohexane-1-carboxylate
CID 20469280
Methyl 2,4-dioxo-3,5-di(propan-2-yl)-6-propylcyclohexane-1-carboxylate
CID 20469284
Methyl 2,4-dioxo-3,5,6-tri(propan-2-yl)cyclohexane-1-carboxylate
CID 20469288
Methyl 2,4-dioxo-5,6-di(propan-2-yl)-3-propylcyclohexane-1-carboxylate
CID 20469291

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-ethylsulfanylpropyl)-2,4-dioxo-3-propanoylcyclohexane-1-carboxylate?
The IUPAC name of methyl 6-(2-ethylsulfanylpropyl)-2,4-dioxo-3-propanoylcyclohexane-1-carboxylate (CID 91552257) is methyl 6-(2-ethylsulfanylpropyl)-2,4-dioxo-3-propanoylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 6-(2-ethylsulfanylpropyl)-2,4-dioxo-3-propanoylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 6-(2-ethylsulfanylpropyl)-2,4-dioxo-3-propanoylcyclohexane-1-carboxylate is CCSC(C)CC1CC(=O)C(C(=O)CC)C(=O)C1C(=O)OC.
What is the InChIKey of methyl 6-(2-ethylsulfanylpropyl)-2,4-dioxo-3-propanoylcyclohexane-1-carboxylate?
The InChIKey is RJHWSEHOHWAMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S/c1-5-11(17)14-12(18)8-10(7-9(3)22-6-2)13(15(14)19)16(20)21-4/h9-10,13-14H,5-8H2,1-4H3.
What are the key properties of methyl 6-(2-ethylsulfanylpropyl)-2,4-dioxo-3-propanoylcyclohexane-1-carboxylate?
methyl 6-(2-ethylsulfanylpropyl)-2,4-dioxo-3-propanoylcyclohexane-1-carboxylate has a molecular weight of 328.43 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-ethylsulfanylpropyl)-2,4-dioxo-3-propanoylcyclohexane-1-carboxylate is sourced from PubChem (CID 91552257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).