2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid

C9H17NO2S — CID 10198140

IUPAC2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)CC1CCNCC1
InChIInChI=1S/C9H17NO2S/c11-9(12)8(6-13)5-7-1-3-10-4-2-7/h7-8,10,13H,1-6H2,(H,11,12)
InChIKeyZYVSJXROQJSTDA-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.01
Rot. Bonds4

About 2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid

2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid (PubChem CID 10198140) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid
PubChem CID10198140
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)CC1CCNCC1
InChIInChI=1S/C9H17NO2S/c11-9(12)8(6-13)5-7-1-3-10-4-2-7/h7-8,10,13H,1-6H2,(H,11,12)
InChIKeyZYVSJXROQJSTDA-UHFFFAOYSA-N
XLogP1.01
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.01
H-Bond Donors ≤ 53
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-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid (CID 10198140) is 2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid is O=C(O)C(CS)CC1CCNCC1.
What is the InChIKey of 2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid?
The InChIKey is ZYVSJXROQJSTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c11-9(12)8(6-13)5-7-1-3-10-4-2-7/h7-8,10,13H,1-6H2,(H,11,12).
What are the key properties of 2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid?
2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid has a molecular weight of 203.31 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid is sourced from PubChem (CID 10198140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).