ethyl 3-acetylsulfanylcyclohexane-1-carboxylate

C11H18O3S — CID 170639500

IUPACethyl 3-acetylsulfanylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(SC(C)=O)C1
InChIInChI=1S/C11H18O3S/c1-3-14-11(13)9-5-4-6-10(7-9)15-8(2)12/h9-10H,3-7H2,1-2H3
InChIKeyPEWSOGXEGMANBJ-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.39
Rot. Bonds3

About ethyl 3-acetylsulfanylcyclohexane-1-carboxylate

ethyl 3-acetylsulfanylcyclohexane-1-carboxylate (PubChem CID 170639500) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is ethyl 3-acetylsulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetylsulfanylcyclohexane-1-carboxylate
PubChem CID170639500
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Nameethyl 3-acetylsulfanylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(SC(C)=O)C1
InChIInChI=1S/C11H18O3S/c1-3-14-11(13)9-5-4-6-10(7-9)15-8(2)12/h9-10H,3-7H2,1-2H3
InChIKeyPEWSOGXEGMANBJ-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
Ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate
CID 58814859
2-Methylpropyl 2-(4-fluorobutylsulfanyl)heptanoate
CID 87339892
2-Methylpropyl 2-(3-fluoropropylsulfanyl)heptanoate
CID 87340148
(5,5,6,6-Tetrafluoro-6-methylsulfanylhexyl) cyclohexanecarboxylate
CID 143927090
(1,1,1-Trifluoro-3-methylsulfanylpropan-2-yl) cyclohexanecarboxylate
CID 146647621
1,4-Dithiaspiro[4.5]decane-6-acetic acid, ethyl ester
CID 11253992
Ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate
CID 11587171
Ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate
CID 14908354
(2-Cyclohexyl-1-methylsulfanyl-2-oxoethyl) acetate
CID 85817565
2-Heptanthiol O O Ethyl-4-methylpentanoat
CID 162370838
cis-methyl (1S,2R)-2-ethylsulfanylcarbonylcyclohexane-1-carboxylate
CID 176425904

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetylsulfanylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-acetylsulfanylcyclohexane-1-carboxylate (CID 170639500) is ethyl 3-acetylsulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-acetylsulfanylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-acetylsulfanylcyclohexane-1-carboxylate is CCOC(=O)C1CCCC(SC(C)=O)C1.
What is the InChIKey of ethyl 3-acetylsulfanylcyclohexane-1-carboxylate?
The InChIKey is PEWSOGXEGMANBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-3-14-11(13)9-5-4-6-10(7-9)15-8(2)12/h9-10H,3-7H2,1-2H3.
What are the key properties of ethyl 3-acetylsulfanylcyclohexane-1-carboxylate?
ethyl 3-acetylsulfanylcyclohexane-1-carboxylate has a molecular weight of 230.33 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetylsulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 170639500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).