ethyl 2-[5-tert-butyl-2-(propylamino)cyclohexyl]sulfanylacetate

C17H33NO2S — CID 64615662

IUPACethyl 2-[5-tert-butyl-2-(propylamino)cyclohexyl]sulfanylacetate
SMILESCCCNC1CCC(C(C)(C)C)CC1SCC(=O)OCC
InChIInChI=1S/C17H33NO2S/c1-6-10-18-14-9-8-13(17(3,4)5)11-15(14)21-12-16(19)20-7-2/h13-15,18H,6-12H2,1-5H3
InChIKeyOQNRWXIQIOKVNF-UHFFFAOYSA-N
MW315.52 g/mol
LogP3.87
Rot. Bonds7

About ethyl 2-[5-tert-butyl-2-(propylamino)cyclohexyl]sulfanylacetate

ethyl 2-[5-tert-butyl-2-(propylamino)cyclohexyl]sulfanylacetate (PubChem CID 64615662) has the molecular formula C17H33NO2S and a molecular weight of 315.52 g/mol. Its IUPAC name is ethyl 2-[5-tert-butyl-2-(propylamino)cyclohexyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[5-tert-butyl-2-(propylamino)cyclohexyl]sulfanylacetate
PubChem CID64615662
Molecular FormulaC17H33NO2S
Molecular Weight315.52 g/mol
Exact Mass315.22
IUPAC Nameethyl 2-[5-tert-butyl-2-(propylamino)cyclohexyl]sulfanylacetate
SMILESCCCNC1CCC(C(C)(C)C)CC1SCC(=O)OCC
InChIInChI=1S/C17H33NO2S/c1-6-10-18-14-9-8-13(17(3,4)5)11-15(14)21-12-16(19)20-7-2/h13-15,18H,6-12H2,1-5H3
InChIKeyOQNRWXIQIOKVNF-UHFFFAOYSA-N
XLogP3.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-tert-butyl-2-(propylamino)cyclohexyl]sulfanylacetate?
The IUPAC name of ethyl 2-[5-tert-butyl-2-(propylamino)cyclohexyl]sulfanylacetate (CID 64615662) is ethyl 2-[5-tert-butyl-2-(propylamino)cyclohexyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[5-tert-butyl-2-(propylamino)cyclohexyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[5-tert-butyl-2-(propylamino)cyclohexyl]sulfanylacetate is CCCNC1CCC(C(C)(C)C)CC1SCC(=O)OCC.
What is the InChIKey of ethyl 2-[5-tert-butyl-2-(propylamino)cyclohexyl]sulfanylacetate?
The InChIKey is OQNRWXIQIOKVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2S/c1-6-10-18-14-9-8-13(17(3,4)5)11-15(14)21-12-16(19)20-7-2/h13-15,18H,6-12H2,1-5H3.
What are the key properties of ethyl 2-[5-tert-butyl-2-(propylamino)cyclohexyl]sulfanylacetate?
ethyl 2-[5-tert-butyl-2-(propylamino)cyclohexyl]sulfanylacetate has a molecular weight of 315.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-tert-butyl-2-(propylamino)cyclohexyl]sulfanylacetate is sourced from PubChem (CID 64615662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).