trans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate

C14H22O4S — CID 788405

IUPACtrans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)CC(=O)C[C@H]1C[C@@H](C)SCC
InChIInChI=1S/C14H22O4S/c1-4-18-14(17)13-10(6-9(3)19-5-2)7-11(15)8-12(13)16/h9-10,13H,4-8H2,1-3H3/t9-,10-,13+/m1/s1
InChIKeyWYLFSJUSABJKTE-BREBYQMCSA-N
MW286.39 g/mol
LogP2.25
Rot. Bonds6

About trans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate

trans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 788405) has the molecular formula C14H22O4S and a molecular weight of 286.39 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate
PubChem CID788405
Molecular FormulaC14H22O4S
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC Nametrans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)CC(=O)C[C@H]1C[C@@H](C)SCC
InChIInChI=1S/C14H22O4S/c1-4-18-14(17)13-10(6-9(3)19-5-2)7-11(15)8-12(13)16/h9-10,13H,4-8H2,1-3H3/t9-,10-,13+/m1/s1
InChIKeyWYLFSJUSABJKTE-BREBYQMCSA-N
XLogP2.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Ethyl 2,4-dioxo-6-propylcyclohexane-1-carboxylate
CID 177369618
Methylthio-(3-oxocyclohexyl)acetic acid, methyl ester
CID 577605
Methyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate
CID 13259250
3-Propionyl-5-(tetrahydrothiopyran-3-yl)-tetrahydropyran-2,4-dione
CID 15729829
Butyl 6-methyl-2,4-dioxocyclohexane-1-carboxylate
CID 19602601
2-Butyryl-4-methoxycarbonyl-5-[2-(1,3-dithiolan-2-yl)-ethyl]-cyclohexane-1,3-dione
CID 20475565
Methyl 2-(1-methylsulfanylcyclobutyl)-4,6-dioxocyclohexane-1-carboxylate
CID 54159368
Ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate
CID 54506284
2-(2-Ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid
CID 70462977

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate (CID 788405) is trans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate is CCOC(=O)[C@@H]1C(=O)CC(=O)C[C@H]1C[C@@H](C)SCC.
What is the InChIKey of trans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is WYLFSJUSABJKTE-BREBYQMCSA-N. The full InChI is InChI=1S/C14H22O4S/c1-4-18-14(17)13-10(6-9(3)19-5-2)7-11(15)8-12(13)16/h9-10,13H,4-8H2,1-3H3/t9-,10-,13+/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate?
trans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 286.39 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 788405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).