2-(4-sulfanylpiperidin-1-yl)acetic acid

C7H13NO2S — CID 154555254

IUPAC2-(4-sulfanylpiperidin-1-yl)acetic acid
SMILESO=C(O)CN1CCC(S)CC1
InChIInChI=1S/C7H13NO2S/c9-7(10)5-8-3-1-6(11)2-4-8/h6,11H,1-5H2,(H,9,10)
InChIKeyFYGRAWNORZVCEB-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.47
Rot. Bonds2

About 2-(4-sulfanylpiperidin-1-yl)acetic acid

2-(4-sulfanylpiperidin-1-yl)acetic acid (PubChem CID 154555254) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2-(4-sulfanylpiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-sulfanylpiperidin-1-yl)acetic acid
PubChem CID154555254
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2-(4-sulfanylpiperidin-1-yl)acetic acid
SMILESO=C(O)CN1CCC(S)CC1
InChIInChI=1S/C7H13NO2S/c9-7(10)5-8-3-1-6(11)2-4-8/h6,11H,1-5H2,(H,9,10)
InChIKeyFYGRAWNORZVCEB-UHFFFAOYSA-N
XLogP0.47
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfanylpiperidin-1-yl)acetic acid?
The IUPAC name of 2-(4-sulfanylpiperidin-1-yl)acetic acid (CID 154555254) is 2-(4-sulfanylpiperidin-1-yl)acetic acid.
What is the SMILES notation for 2-(4-sulfanylpiperidin-1-yl)acetic acid?
The canonical SMILES for 2-(4-sulfanylpiperidin-1-yl)acetic acid is O=C(O)CN1CCC(S)CC1.
What is the InChIKey of 2-(4-sulfanylpiperidin-1-yl)acetic acid?
The InChIKey is FYGRAWNORZVCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c9-7(10)5-8-3-1-6(11)2-4-8/h6,11H,1-5H2,(H,9,10).
What are the key properties of 2-(4-sulfanylpiperidin-1-yl)acetic acid?
2-(4-sulfanylpiperidin-1-yl)acetic acid has a molecular weight of 175.25 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfanylpiperidin-1-yl)acetic acid is sourced from PubChem (CID 154555254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).