ethyl 2-[(6-oxocyclohexen-1-yl)methylsulfanyl]acetate

C11H16O3S — CID 125484028

IUPACethyl 2-[(6-oxocyclohexen-1-yl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCC1=CCCCC1=O
InChIInChI=1S/C11H16O3S/c1-2-14-11(13)8-15-7-9-5-3-4-6-10(9)12/h5H,2-4,6-8H2,1H3
InChIKeyVGTBQZGVJFDPAI-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.96
Rot. Bonds5

About ethyl 2-[(6-oxocyclohexen-1-yl)methylsulfanyl]acetate

ethyl 2-[(6-oxocyclohexen-1-yl)methylsulfanyl]acetate (PubChem CID 125484028) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is ethyl 2-[(6-oxocyclohexen-1-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-oxocyclohexen-1-yl)methylsulfanyl]acetate
PubChem CID125484028
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Nameethyl 2-[(6-oxocyclohexen-1-yl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCC1=CCCCC1=O
InChIInChI=1S/C11H16O3S/c1-2-14-11(13)8-15-7-9-5-3-4-6-10(9)12/h5H,2-4,6-8H2,1H3
InChIKeyVGTBQZGVJFDPAI-UHFFFAOYSA-N
XLogP1.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 8-(6-oxocyclohexen-1-yl)octanoate
CID 21403262
diethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate
CID 102375192
ethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate
CID 24978288
ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate
CID 78760493
(6-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate
CID 24975526
ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361
ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate
CID 11830306
ethyl 3-(cyclohepten-1-yl)propanoate
CID 135031394
ethyl 4-(cyclopenten-1-yl)-3-oxobutanoate
CID 154212044
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
2-(cyclopenten-1-ylmethylsulfanyl)acetamide
CID 146081497

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-oxocyclohexen-1-yl)methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(6-oxocyclohexen-1-yl)methylsulfanyl]acetate (CID 125484028) is ethyl 2-[(6-oxocyclohexen-1-yl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(6-oxocyclohexen-1-yl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(6-oxocyclohexen-1-yl)methylsulfanyl]acetate is CCOC(=O)CSCC1=CCCCC1=O.
What is the InChIKey of ethyl 2-[(6-oxocyclohexen-1-yl)methylsulfanyl]acetate?
The InChIKey is VGTBQZGVJFDPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-2-14-11(13)8-15-7-9-5-3-4-6-10(9)12/h5H,2-4,6-8H2,1H3.
What are the key properties of ethyl 2-[(6-oxocyclohexen-1-yl)methylsulfanyl]acetate?
ethyl 2-[(6-oxocyclohexen-1-yl)methylsulfanyl]acetate has a molecular weight of 228.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-oxocyclohexen-1-yl)methylsulfanyl]acetate is sourced from PubChem (CID 125484028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).