ethyl 3-(4-aminocyclohexyl)sulfanylpropanoate

C11H21NO2S — CID 134086081

IUPACethyl 3-(4-aminocyclohexyl)sulfanylpropanoate
SMILESCCOC(=O)CCSC1CCC(N)CC1
InChIInChI=1S/C11H21NO2S/c1-2-14-11(13)7-8-15-10-5-3-9(12)4-6-10/h9-10H,2-8,12H2,1H3
InChIKeyXMHDQHHTJCGNPI-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.94
Rot. Bonds5

About ethyl 3-(4-aminocyclohexyl)sulfanylpropanoate

ethyl 3-(4-aminocyclohexyl)sulfanylpropanoate (PubChem CID 134086081) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is ethyl 3-(4-aminocyclohexyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-aminocyclohexyl)sulfanylpropanoate
PubChem CID134086081
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Nameethyl 3-(4-aminocyclohexyl)sulfanylpropanoate
SMILESCCOC(=O)CCSC1CCC(N)CC1
InChIInChI=1S/C11H21NO2S/c1-2-14-11(13)7-8-15-10-5-3-9(12)4-6-10/h9-10H,2-8,12H2,1H3
InChIKeyXMHDQHHTJCGNPI-UHFFFAOYSA-N
XLogP1.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Analyze ethyl 3-(4-aminocyclohexyl)sulfanylpropanoate 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

ethyl 3-(4-aminocyclohexyl)sulfonylpropanoate
CID 134086046
cyclooctanamine;ethyl 3-aminopropanoate;hydrochloride
CID 160592906
ethyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517212
ethyl 6-[(4-aminocyclohexyl)-propylamino]hexanoate
CID 79117513
ethyl 2-amino-4-(4-ethylcyclohexyl)sulfanylbutanoate
CID 64749495
3-cyclopentylsulfanylpropanehydrazide
CID 60782274
ethyl 2-(3-aminocyclopentyl)oxyacetate
CID 106940565
3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 54060780
4-O-cyclobutyl 1-O-ethyl butanedioate
CID 91702391
ethyl 2-[(4-aminocyclohexyl)-methylamino]acetate
CID 79121417
ethyl 3-[(4-ethylcyclohexyl)methylamino]propanoate
CID 54880898
ethyl 6-[(4-aminocyclohexyl)-ethylamino]hexanoate
CID 79116311

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-aminocyclohexyl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(4-aminocyclohexyl)sulfanylpropanoate (CID 134086081) is ethyl 3-(4-aminocyclohexyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(4-aminocyclohexyl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(4-aminocyclohexyl)sulfanylpropanoate is CCOC(=O)CCSC1CCC(N)CC1.
What is the InChIKey of ethyl 3-(4-aminocyclohexyl)sulfanylpropanoate?
The InChIKey is XMHDQHHTJCGNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-2-14-11(13)7-8-15-10-5-3-9(12)4-6-10/h9-10H,2-8,12H2,1H3.
What are the key properties of ethyl 3-(4-aminocyclohexyl)sulfanylpropanoate?
ethyl 3-(4-aminocyclohexyl)sulfanylpropanoate has a molecular weight of 231.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-aminocyclohexyl)sulfanylpropanoate is sourced from PubChem (CID 134086081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).