11-(5-ethanimidoylthiophen-2-yl)sulfanylundecanoic acid

C17H27NO2S2 — CID 139212452

IUPAC11-(5-ethanimidoylthiophen-2-yl)sulfanylundecanoic acid
SMILES[H]/N=C(\C)c1ccc(SCCCCCCCCCCC(=O)O)s1
InChIInChI=1S/C17H27NO2S2/c1-14(18)15-11-12-17(22-15)21-13-9-7-5-3-2-4-6-8-10-16(19)20/h11-12,18H,2-10,13H2,1H3,(H,19,20)/b18-14+
InChIKeyOCFVDZDWYFXIBK-NBVRZTHBSA-N
MW341.54 g/mol
LogP5.82
Rot. Bonds13

About 11-(5-ethanimidoylthiophen-2-yl)sulfanylundecanoic acid

11-(5-ethanimidoylthiophen-2-yl)sulfanylundecanoic acid (PubChem CID 139212452) has the molecular formula C17H27NO2S2 and a molecular weight of 341.54 g/mol. Its IUPAC name is 11-(5-ethanimidoylthiophen-2-yl)sulfanylundecanoic acid.

Molecular Properties

Compound Name11-(5-ethanimidoylthiophen-2-yl)sulfanylundecanoic acid
PubChem CID139212452
Molecular FormulaC17H27NO2S2
Molecular Weight341.54 g/mol
Exact Mass341.15
IUPAC Name11-(5-ethanimidoylthiophen-2-yl)sulfanylundecanoic acid
SMILES[H]/N=C(\C)c1ccc(SCCCCCCCCCCC(=O)O)s1
InChIInChI=1S/C17H27NO2S2/c1-14(18)15-11-12-17(22-15)21-13-9-7-5-3-2-4-6-8-10-16(19)20/h11-12,18H,2-10,13H2,1H3,(H,19,20)/b18-14+
InChIKeyOCFVDZDWYFXIBK-NBVRZTHBSA-N
XLogP5.82
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(5-ethanimidoylthiophen-2-yl)sulfanylundecanoic acid?
The IUPAC name of 11-(5-ethanimidoylthiophen-2-yl)sulfanylundecanoic acid (CID 139212452) is 11-(5-ethanimidoylthiophen-2-yl)sulfanylundecanoic acid.
What is the SMILES notation for 11-(5-ethanimidoylthiophen-2-yl)sulfanylundecanoic acid?
The canonical SMILES for 11-(5-ethanimidoylthiophen-2-yl)sulfanylundecanoic acid is [H]/N=C(\C)c1ccc(SCCCCCCCCCCC(=O)O)s1.
What is the InChIKey of 11-(5-ethanimidoylthiophen-2-yl)sulfanylundecanoic acid?
The InChIKey is OCFVDZDWYFXIBK-NBVRZTHBSA-N. The full InChI is InChI=1S/C17H27NO2S2/c1-14(18)15-11-12-17(22-15)21-13-9-7-5-3-2-4-6-8-10-16(19)20/h11-12,18H,2-10,13H2,1H3,(H,19,20)/b18-14+.
What are the key properties of 11-(5-ethanimidoylthiophen-2-yl)sulfanylundecanoic acid?
11-(5-ethanimidoylthiophen-2-yl)sulfanylundecanoic acid has a molecular weight of 341.54 g/mol, XLogP of 5.82, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5-ethanimidoylthiophen-2-yl)sulfanylundecanoic acid is sourced from PubChem (CID 139212452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).