methyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate

C14H27NO2S — CID 64614983

IUPACmethyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate
SMILESCCNC1CCCCCCC1SCCC(=O)OC
InChIInChI=1S/C14H27NO2S/c1-3-15-12-8-6-4-5-7-9-13(12)18-11-10-14(16)17-2/h12-13,15H,3-11H2,1-2H3
InChIKeyROTPCRTTZQXQNX-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.98
Rot. Bonds6

About methyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate

methyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate (PubChem CID 64614983) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is methyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate
PubChem CID64614983
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Namemethyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate
SMILESCCNC1CCCCCCC1SCCC(=O)OC
InChIInChI=1S/C14H27NO2S/c1-3-15-12-8-6-4-5-7-9-13(12)18-11-10-14(16)17-2/h12-13,15H,3-11H2,1-2H3
InChIKeyROTPCRTTZQXQNX-UHFFFAOYSA-N
XLogP2.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate (CID 64614983) is methyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate is CCNC1CCCCCCC1SCCC(=O)OC.
What is the InChIKey of methyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate?
The InChIKey is ROTPCRTTZQXQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-3-15-12-8-6-4-5-7-9-13(12)18-11-10-14(16)17-2/h12-13,15H,3-11H2,1-2H3.
What are the key properties of methyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate?
methyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate has a molecular weight of 273.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate is sourced from PubChem (CID 64614983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).