2-(5-sulfanylpiperidin-3-ylidene)acetic acid

C7H11NO2S — CID 159021281

IUPAC2-(5-sulfanylpiperidin-3-ylidene)acetic acid
SMILESO=C(O)C=C1CNCC(S)C1
InChIInChI=1S/C7H11NO2S/c9-7(10)2-5-1-6(11)4-8-3-5/h2,6,8,11H,1,3-4H2,(H,9,10)
InChIKeyHJQYGOJDJFRSEI-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.29
Rot. Bonds1

About 2-(5-sulfanylpiperidin-3-ylidene)acetic acid

2-(5-sulfanylpiperidin-3-ylidene)acetic acid (PubChem CID 159021281) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-(5-sulfanylpiperidin-3-ylidene)acetic acid.

Molecular Properties

Compound Name2-(5-sulfanylpiperidin-3-ylidene)acetic acid
PubChem CID159021281
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name2-(5-sulfanylpiperidin-3-ylidene)acetic acid
SMILESO=C(O)C=C1CNCC(S)C1
InChIInChI=1S/C7H11NO2S/c9-7(10)2-5-1-6(11)4-8-3-5/h2,6,8,11H,1,3-4H2,(H,9,10)
InChIKeyHJQYGOJDJFRSEI-UHFFFAOYSA-N
XLogP0.29
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-sulfanylpiperidin-3-ylidene)acetic acid?
The IUPAC name of 2-(5-sulfanylpiperidin-3-ylidene)acetic acid (CID 159021281) is 2-(5-sulfanylpiperidin-3-ylidene)acetic acid.
What is the SMILES notation for 2-(5-sulfanylpiperidin-3-ylidene)acetic acid?
The canonical SMILES for 2-(5-sulfanylpiperidin-3-ylidene)acetic acid is O=C(O)C=C1CNCC(S)C1.
What is the InChIKey of 2-(5-sulfanylpiperidin-3-ylidene)acetic acid?
The InChIKey is HJQYGOJDJFRSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c9-7(10)2-5-1-6(11)4-8-3-5/h2,6,8,11H,1,3-4H2,(H,9,10).
What are the key properties of 2-(5-sulfanylpiperidin-3-ylidene)acetic acid?
2-(5-sulfanylpiperidin-3-ylidene)acetic acid has a molecular weight of 173.24 g/mol, XLogP of 0.29, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-sulfanylpiperidin-3-ylidene)acetic acid is sourced from PubChem (CID 159021281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).