2-(1-ethanimidoylpiperidin-4-yl)-3-sulfanylpropanoic acid

C10H18N2O2S — CID 10308002

IUPAC2-(1-ethanimidoylpiperidin-4-yl)-3-sulfanylpropanoic acid
SMILES[H]/N=C(\C)N1CCC(C(CS)C(=O)O)CC1
InChIInChI=1S/C10H18N2O2S/c1-7(11)12-4-2-8(3-5-12)9(6-15)10(13)14/h8-9,11,15H,2-6H2,1H3,(H,13,14)/b11-7+
InChIKeyODTIDKLOSIANQV-YRNVUSSQSA-N
MW230.33 g/mol
LogP1.33
Rot. Bonds3

About 2-(1-ethanimidoylpiperidin-4-yl)-3-sulfanylpropanoic acid

2-(1-ethanimidoylpiperidin-4-yl)-3-sulfanylpropanoic acid (PubChem CID 10308002) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is 2-(1-ethanimidoylpiperidin-4-yl)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(1-ethanimidoylpiperidin-4-yl)-3-sulfanylpropanoic acid
PubChem CID10308002
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name2-(1-ethanimidoylpiperidin-4-yl)-3-sulfanylpropanoic acid
SMILES[H]/N=C(\C)N1CCC(C(CS)C(=O)O)CC1
InChIInChI=1S/C10H18N2O2S/c1-7(11)12-4-2-8(3-5-12)9(6-15)10(13)14/h8-9,11,15H,2-6H2,1H3,(H,13,14)/b11-7+
InChIKeyODTIDKLOSIANQV-YRNVUSSQSA-N
XLogP1.33
TPSA64.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethanimidoylpiperidin-4-yl)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(1-ethanimidoylpiperidin-4-yl)-3-sulfanylpropanoic acid (CID 10308002) is 2-(1-ethanimidoylpiperidin-4-yl)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(1-ethanimidoylpiperidin-4-yl)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(1-ethanimidoylpiperidin-4-yl)-3-sulfanylpropanoic acid is [H]/N=C(\C)N1CCC(C(CS)C(=O)O)CC1.
What is the InChIKey of 2-(1-ethanimidoylpiperidin-4-yl)-3-sulfanylpropanoic acid?
The InChIKey is ODTIDKLOSIANQV-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-7(11)12-4-2-8(3-5-12)9(6-15)10(13)14/h8-9,11,15H,2-6H2,1H3,(H,13,14)/b11-7+.
What are the key properties of 2-(1-ethanimidoylpiperidin-4-yl)-3-sulfanylpropanoic acid?
2-(1-ethanimidoylpiperidin-4-yl)-3-sulfanylpropanoic acid has a molecular weight of 230.33 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethanimidoylpiperidin-4-yl)-3-sulfanylpropanoic acid is sourced from PubChem (CID 10308002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).