4-fluorobenzenethiol;formic acid;2-methylpyrrolidine

C12H18FNO2S — CID 144650772

IUPAC4-fluorobenzenethiol;formic acid;2-methylpyrrolidine
SMILESCC1CCCN1.Fc1ccc(S)cc1.O=CO
InChIInChI=1S/C6H5FS.C5H11N.CH2O2/c7-5-1-3-6(8)4-2-5;1-5-3-2-4-6-5;2-1-3/h1-4,8H;5-6H,2-4H2,1H3;1H,(H,2,3)
InChIKeyREHQGQBTERNFCT-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.57
Rot. Bonds

About 4-fluorobenzenethiol;formic acid;2-methylpyrrolidine

4-fluorobenzenethiol;formic acid;2-methylpyrrolidine (PubChem CID 144650772) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-fluorobenzenethiol;formic acid;2-methylpyrrolidine.

Molecular Properties

Compound Name4-fluorobenzenethiol;formic acid;2-methylpyrrolidine
PubChem CID144650772
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name4-fluorobenzenethiol;formic acid;2-methylpyrrolidine
SMILESCC1CCCN1.Fc1ccc(S)cc1.O=CO
InChIInChI=1S/C6H5FS.C5H11N.CH2O2/c7-5-1-3-6(8)4-2-5;1-5-3-2-4-6-5;2-1-3/h1-4,8H;5-6H,2-4H2,1H3;1H,(H,2,3)
InChIKeyREHQGQBTERNFCT-UHFFFAOYSA-N
XLogP2.57
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Formic acid;2-methyl-1-phenylsulfanylpyrrolidine
CID 142344019
Benzenethiol;formic acid;2-methylpyrrolidine
CID 142344045
Benzenethiol;methyl formate;2-methylpyrrolidine
CID 142344065
1-(4-Fluorophenyl)sulfanyl-2,2-dimethylpyrrolidine;formic acid
CID 144826164
Ethane;1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine;formic acid
CID 144826580

Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzenethiol;formic acid;2-methylpyrrolidine?
The IUPAC name of 4-fluorobenzenethiol;formic acid;2-methylpyrrolidine (CID 144650772) is 4-fluorobenzenethiol;formic acid;2-methylpyrrolidine.
What is the SMILES notation for 4-fluorobenzenethiol;formic acid;2-methylpyrrolidine?
The canonical SMILES for 4-fluorobenzenethiol;formic acid;2-methylpyrrolidine is CC1CCCN1.Fc1ccc(S)cc1.O=CO.
What is the InChIKey of 4-fluorobenzenethiol;formic acid;2-methylpyrrolidine?
The InChIKey is REHQGQBTERNFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FS.C5H11N.CH2O2/c7-5-1-3-6(8)4-2-5;1-5-3-2-4-6-5;2-1-3/h1-4,8H;5-6H,2-4H2,1H3;1H,(H,2,3).
What are the key properties of 4-fluorobenzenethiol;formic acid;2-methylpyrrolidine?
4-fluorobenzenethiol;formic acid;2-methylpyrrolidine has a molecular weight of 259.35 g/mol, XLogP of 2.57, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzenethiol;formic acid;2-methylpyrrolidine is sourced from PubChem (CID 144650772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).