4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid

C12H14FNO2S — CID 66073076

IUPAC4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(Sc2cccc(F)c2)CCNCC1
InChIInChI=1S/C12H14FNO2S/c13-9-2-1-3-10(8-9)17-12(11(15)16)4-6-14-7-5-12/h1-3,8,14H,4-7H2,(H,15,16)
InChIKeyQAIKZBNQPCZOBT-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.12
Rot. Bonds3

About 4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid

4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid (PubChem CID 66073076) has the molecular formula C12H14FNO2S and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid
PubChem CID66073076
Molecular FormulaC12H14FNO2S
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Name4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(Sc2cccc(F)c2)CCNCC1
InChIInChI=1S/C12H14FNO2S/c13-9-2-1-3-10(8-9)17-12(11(15)16)4-6-14-7-5-12/h1-3,8,14H,4-7H2,(H,15,16)
InChIKeyQAIKZBNQPCZOBT-UHFFFAOYSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid?
The IUPAC name of 4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid (CID 66073076) is 4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid is O=C(O)C1(Sc2cccc(F)c2)CCNCC1.
What is the InChIKey of 4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid?
The InChIKey is QAIKZBNQPCZOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2S/c13-9-2-1-3-10(8-9)17-12(11(15)16)4-6-14-7-5-12/h1-3,8,14H,4-7H2,(H,15,16).
What are the key properties of 4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid?
4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66073076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).