ethyl 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoate

C13H23NO3S — CID 3491761

IUPACethyl 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoate
SMILESCCOC(=O)CCSCC(=O)N1CCCCCC1
InChIInChI=1S/C13H23NO3S/c1-2-17-13(16)7-10-18-11-12(15)14-8-5-3-4-6-9-14/h2-11H2,1H3
InChIKeyWPIVMKKTAGUOQQ-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.08
Rot. Bonds6

About ethyl 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoate

ethyl 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoate (PubChem CID 3491761) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is ethyl 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoate
PubChem CID3491761
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Nameethyl 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoate
SMILESCCOC(=O)CCSCC(=O)N1CCCCCC1
InChIInChI=1S/C13H23NO3S/c1-2-17-13(16)7-10-18-11-12(15)14-8-5-3-4-6-9-14/h2-11H2,1H3
InChIKeyWPIVMKKTAGUOQQ-UHFFFAOYSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoate (CID 3491761) is ethyl 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoate is CCOC(=O)CCSCC(=O)N1CCCCCC1.
What is the InChIKey of ethyl 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is WPIVMKKTAGUOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-2-17-13(16)7-10-18-11-12(15)14-8-5-3-4-6-9-14/h2-11H2,1H3.
What are the key properties of ethyl 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoate?
ethyl 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 273.40 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 3491761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).