ethyl 2-(2-methylsulfanylcarbonylcyclohexen-1-yl)acetate

C12H18O3S — CID 14742266

IUPACethyl 2-(2-methylsulfanylcarbonylcyclohexen-1-yl)acetate
SMILESCCOC(=O)CC1=C(C(=O)SC)CCCC1
InChIInChI=1S/C12H18O3S/c1-3-15-11(13)8-9-6-4-5-7-10(9)12(14)16-2/h3-8H2,1-2H3
InChIKeyASYWERNODGWQEO-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.70
Rot. Bonds4

About ethyl 2-(2-methylsulfanylcarbonylcyclohexen-1-yl)acetate

ethyl 2-(2-methylsulfanylcarbonylcyclohexen-1-yl)acetate (PubChem CID 14742266) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is ethyl 2-(2-methylsulfanylcarbonylcyclohexen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methylsulfanylcarbonylcyclohexen-1-yl)acetate
PubChem CID14742266
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Nameethyl 2-(2-methylsulfanylcarbonylcyclohexen-1-yl)acetate
SMILESCCOC(=O)CC1=C(C(=O)SC)CCCC1
InChIInChI=1S/C12H18O3S/c1-3-15-11(13)8-9-6-4-5-7-10(9)12(14)16-2/h3-8H2,1-2H3
InChIKeyASYWERNODGWQEO-UHFFFAOYSA-N
XLogP2.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.70
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

methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate
CID 24869697
butyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate
CID 19980675
ethyl (1Z)-2-(4-ethoxy-4-oxobutyl)cyclooctene-1-carboxylate
CID 11833373
ethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate
CID 100941297
ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
ethyl 2-[2-(4-nitrophenoxy)-2-oxoethyl]cyclohexene-1-carboxylate
CID 162015063
ethyl 2-iodocyclohexene-1-carboxylate
CID 11065817
ethyl 2-(1-hydroxy-5-methyl-3,4-dihydro-2H-pyridin-6-yl)acetate
CID 91153409
ethyl 2-(2-aminocyclohexen-1-yl)oxyacetate
CID 89199778
ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate
CID 28942100
ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate
CID 44632466
ethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate
CID 14949769

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylsulfanylcarbonylcyclohexen-1-yl)acetate?
The IUPAC name of ethyl 2-(2-methylsulfanylcarbonylcyclohexen-1-yl)acetate (CID 14742266) is ethyl 2-(2-methylsulfanylcarbonylcyclohexen-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-methylsulfanylcarbonylcyclohexen-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-methylsulfanylcarbonylcyclohexen-1-yl)acetate is CCOC(=O)CC1=C(C(=O)SC)CCCC1.
What is the InChIKey of ethyl 2-(2-methylsulfanylcarbonylcyclohexen-1-yl)acetate?
The InChIKey is ASYWERNODGWQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-3-15-11(13)8-9-6-4-5-7-10(9)12(14)16-2/h3-8H2,1-2H3.
What are the key properties of ethyl 2-(2-methylsulfanylcarbonylcyclohexen-1-yl)acetate?
ethyl 2-(2-methylsulfanylcarbonylcyclohexen-1-yl)acetate has a molecular weight of 242.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylsulfanylcarbonylcyclohexen-1-yl)acetate is sourced from PubChem (CID 14742266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).