methyl 2-[3-(acetylsulfanylmethyl)-2-oxoazocan-1-yl]propanoate

C14H23NO4S — CID 13188850

IUPACmethyl 2-[3-(acetylsulfanylmethyl)-2-oxoazocan-1-yl]propanoate
SMILESCOC(=O)C(C)N1CCCCCC(CSC(C)=O)C1=O
InChIInChI=1S/C14H23NO4S/c1-10(14(18)19-3)15-8-6-4-5-7-12(13(15)17)9-20-11(2)16/h10,12H,4-9H2,1-3H3
InChIKeyIZVGTQOKUFHBJT-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.85
Rot. Bonds4

About methyl 2-[3-(acetylsulfanylmethyl)-2-oxoazocan-1-yl]propanoate

methyl 2-[3-(acetylsulfanylmethyl)-2-oxoazocan-1-yl]propanoate (PubChem CID 13188850) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is methyl 2-[3-(acetylsulfanylmethyl)-2-oxoazocan-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(acetylsulfanylmethyl)-2-oxoazocan-1-yl]propanoate
PubChem CID13188850
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Namemethyl 2-[3-(acetylsulfanylmethyl)-2-oxoazocan-1-yl]propanoate
SMILESCOC(=O)C(C)N1CCCCCC(CSC(C)=O)C1=O
InChIInChI=1S/C14H23NO4S/c1-10(14(18)19-3)15-8-6-4-5-7-12(13(15)17)9-20-11(2)16/h10,12H,4-9H2,1-3H3
InChIKeyIZVGTQOKUFHBJT-UHFFFAOYSA-N
XLogP1.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(acetylsulfanylmethyl)-2-oxoazocan-1-yl]propanoate?
The IUPAC name of methyl 2-[3-(acetylsulfanylmethyl)-2-oxoazocan-1-yl]propanoate (CID 13188850) is methyl 2-[3-(acetylsulfanylmethyl)-2-oxoazocan-1-yl]propanoate.
What is the SMILES notation for methyl 2-[3-(acetylsulfanylmethyl)-2-oxoazocan-1-yl]propanoate?
The canonical SMILES for methyl 2-[3-(acetylsulfanylmethyl)-2-oxoazocan-1-yl]propanoate is COC(=O)C(C)N1CCCCCC(CSC(C)=O)C1=O.
What is the InChIKey of methyl 2-[3-(acetylsulfanylmethyl)-2-oxoazocan-1-yl]propanoate?
The InChIKey is IZVGTQOKUFHBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-10(14(18)19-3)15-8-6-4-5-7-12(13(15)17)9-20-11(2)16/h10,12H,4-9H2,1-3H3.
What are the key properties of methyl 2-[3-(acetylsulfanylmethyl)-2-oxoazocan-1-yl]propanoate?
methyl 2-[3-(acetylsulfanylmethyl)-2-oxoazocan-1-yl]propanoate has a molecular weight of 301.41 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(acetylsulfanylmethyl)-2-oxoazocan-1-yl]propanoate is sourced from PubChem (CID 13188850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).