4-[3-(difluoromethylsulfanyl)propyl]piperidine-2-carboxylic acid

C10H17F2NO2S — CID 18446346

IUPAC4-[3-(difluoromethylsulfanyl)propyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CC(CCCSC(F)F)CCN1
InChIInChI=1S/C10H17F2NO2S/c11-10(12)16-5-1-2-7-3-4-13-8(6-7)9(14)15/h7-8,10,13H,1-6H2,(H,14,15)
InChIKeyHXWYQIJZYOXRLX-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.18
Rot. Bonds6

About 4-[3-(difluoromethylsulfanyl)propyl]piperidine-2-carboxylic acid

4-[3-(difluoromethylsulfanyl)propyl]piperidine-2-carboxylic acid (PubChem CID 18446346) has the molecular formula C10H17F2NO2S and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-[3-(difluoromethylsulfanyl)propyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(difluoromethylsulfanyl)propyl]piperidine-2-carboxylic acid
PubChem CID18446346
Molecular FormulaC10H17F2NO2S
Molecular Weight253.31 g/mol
Exact Mass253.09
IUPAC Name4-[3-(difluoromethylsulfanyl)propyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CC(CCCSC(F)F)CCN1
InChIInChI=1S/C10H17F2NO2S/c11-10(12)16-5-1-2-7-3-4-13-8(6-7)9(14)15/h7-8,10,13H,1-6H2,(H,14,15)
InChIKeyHXWYQIJZYOXRLX-UHFFFAOYSA-N
XLogP2.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethylsulfanyl)propyl]piperidine-2-carboxylic acid?
The IUPAC name of 4-[3-(difluoromethylsulfanyl)propyl]piperidine-2-carboxylic acid (CID 18446346) is 4-[3-(difluoromethylsulfanyl)propyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-[3-(difluoromethylsulfanyl)propyl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-[3-(difluoromethylsulfanyl)propyl]piperidine-2-carboxylic acid is O=C(O)C1CC(CCCSC(F)F)CCN1.
What is the InChIKey of 4-[3-(difluoromethylsulfanyl)propyl]piperidine-2-carboxylic acid?
The InChIKey is HXWYQIJZYOXRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO2S/c11-10(12)16-5-1-2-7-3-4-13-8(6-7)9(14)15/h7-8,10,13H,1-6H2,(H,14,15).
What are the key properties of 4-[3-(difluoromethylsulfanyl)propyl]piperidine-2-carboxylic acid?
4-[3-(difluoromethylsulfanyl)propyl]piperidine-2-carboxylic acid has a molecular weight of 253.31 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethylsulfanyl)propyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 18446346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).