4-fluorobenzenethiol;4-fluoropyrrolidine-2-carboxylic acid

C11H13F2NO2S — CID 144650593

IUPAC4-fluorobenzenethiol;4-fluoropyrrolidine-2-carboxylic acid
SMILESFc1ccc(S)cc1.O=C(O)C1CC(F)CN1
InChIInChI=1S/C6H5FS.C5H8FNO2/c7-5-1-3-6(8)4-2-5;6-3-1-4(5(8)9)7-2-3/h1-4,8H;3-4,7H,1-2H2,(H,8,9)
InChIKeyTUKFTOAWSHKSJE-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.89
Rot. Bonds1

About 4-fluorobenzenethiol;4-fluoropyrrolidine-2-carboxylic acid

4-fluorobenzenethiol;4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 144650593) has the molecular formula C11H13F2NO2S and a molecular weight of 261.29 g/mol. Its IUPAC name is 4-fluorobenzenethiol;4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-fluorobenzenethiol;4-fluoropyrrolidine-2-carboxylic acid
PubChem CID144650593
Molecular FormulaC11H13F2NO2S
Molecular Weight261.29 g/mol
Exact Mass261.06
IUPAC Name4-fluorobenzenethiol;4-fluoropyrrolidine-2-carboxylic acid
SMILESFc1ccc(S)cc1.O=C(O)C1CC(F)CN1
InChIInChI=1S/C6H5FS.C5H8FNO2/c7-5-1-3-6(8)4-2-5;6-3-1-4(5(8)9)7-2-3/h1-4,8H;3-4,7H,1-2H2,(H,8,9)
InChIKeyTUKFTOAWSHKSJE-UHFFFAOYSA-N
XLogP1.89
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.89
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 4-fluorobenzenethiol;4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of 4-fluorobenzenethiol;4-fluoropyrrolidine-2-carboxylic acid (CID 144650593) is 4-fluorobenzenethiol;4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-fluorobenzenethiol;4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-fluorobenzenethiol;4-fluoropyrrolidine-2-carboxylic acid is Fc1ccc(S)cc1.O=C(O)C1CC(F)CN1.
What is the InChIKey of 4-fluorobenzenethiol;4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is TUKFTOAWSHKSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FS.C5H8FNO2/c7-5-1-3-6(8)4-2-5;6-3-1-4(5(8)9)7-2-3/h1-4,8H;3-4,7H,1-2H2,(H,8,9).
What are the key properties of 4-fluorobenzenethiol;4-fluoropyrrolidine-2-carboxylic acid?
4-fluorobenzenethiol;4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 261.29 g/mol, XLogP of 1.89, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzenethiol;4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 144650593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).