ethyl 2-(2-aminocycloheptyl)sulfanylacetate

C11H21NO2S — CID 64614372

IUPACethyl 2-(2-aminocycloheptyl)sulfanylacetate
SMILESCCOC(=O)CSC1CCCCCC1N
InChIInChI=1S/C11H21NO2S/c1-2-14-11(13)8-15-10-7-5-3-4-6-9(10)12/h9-10H,2-8,12H2,1H3
InChIKeyLEHYNCUIOYRIFR-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.94
Rot. Bonds4

About ethyl 2-(2-aminocycloheptyl)sulfanylacetate

ethyl 2-(2-aminocycloheptyl)sulfanylacetate (PubChem CID 64614372) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is ethyl 2-(2-aminocycloheptyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-aminocycloheptyl)sulfanylacetate
PubChem CID64614372
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Nameethyl 2-(2-aminocycloheptyl)sulfanylacetate
SMILESCCOC(=O)CSC1CCCCCC1N
InChIInChI=1S/C11H21NO2S/c1-2-14-11(13)8-15-10-7-5-3-4-6-9(10)12/h9-10H,2-8,12H2,1H3
InChIKeyLEHYNCUIOYRIFR-UHFFFAOYSA-N
XLogP1.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-(2-aminocyclopentyl)sulfanylbutanoate
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ethyl 2-(3-oxocyclohexyl)sulfanylacetate
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methyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate
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ethyl acetate;ethyl 2-cyclohexylacetate
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ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361
ethyl 2-(1-cyclohexyl-3-oxoazetidin-2-yl)acetate
CID 11499668
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 78912204
3-(2-aminocycloheptyl)sulfanylpropan-1-ol
CID 66127718
cyclooctanamine;ethyl 3-aminopropanoate;hydrochloride
CID 160592906

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminocycloheptyl)sulfanylacetate?
The IUPAC name of ethyl 2-(2-aminocycloheptyl)sulfanylacetate (CID 64614372) is ethyl 2-(2-aminocycloheptyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2-aminocycloheptyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2-aminocycloheptyl)sulfanylacetate is CCOC(=O)CSC1CCCCCC1N.
What is the InChIKey of ethyl 2-(2-aminocycloheptyl)sulfanylacetate?
The InChIKey is LEHYNCUIOYRIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-2-14-11(13)8-15-10-7-5-3-4-6-9(10)12/h9-10H,2-8,12H2,1H3.
What are the key properties of ethyl 2-(2-aminocycloheptyl)sulfanylacetate?
ethyl 2-(2-aminocycloheptyl)sulfanylacetate has a molecular weight of 231.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminocycloheptyl)sulfanylacetate is sourced from PubChem (CID 64614372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).