2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid

C11H18F3NO4S — CID 131725826

IUPAC2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(CS)CC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17NO2S.C2HF3O2/c11-9(12)8(6-13)5-7-1-3-10-4-2-7;3-2(4,5)1(6)7/h7-8,10,13H,1-6H2,(H,11,12);(H,6,7)
InChIKeyHVNDAFGFNNIIAC-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.64
Rot. Bonds4

About 2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid

2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 131725826) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID131725826
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Name2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(CS)CC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17NO2S.C2HF3O2/c11-9(12)8(6-13)5-7-1-3-10-4-2-7;3-2(4,5)1(6)7/h7-8,10,13H,1-6H2,(H,11,12);(H,6,7)
InChIKeyHVNDAFGFNNIIAC-UHFFFAOYSA-N
XLogP1.64
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid (CID 131725826) is 2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(CS)CC1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HVNDAFGFNNIIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S.C2HF3O2/c11-9(12)8(6-13)5-7-1-3-10-4-2-7;3-2(4,5)1(6)7/h7-8,10,13H,1-6H2,(H,11,12);(H,6,7).
What are the key properties of 2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?
2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 317.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-4-ylmethyl)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131725826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).