1-(4-fluorophenyl)sulfanyl-2,2-dimethylpyrrolidine;formic acid

C13H18FNO2S — CID 144826164

IUPAC1-(4-fluorophenyl)sulfanyl-2,2-dimethylpyrrolidine;formic acid
SMILESCC1(C)CCCN1Sc1ccc(F)cc1.O=CO
InChIInChI=1S/C12H16FNS.CH2O2/c1-12(2)8-3-9-14(12)15-11-6-4-10(13)5-7-11;2-1-3/h4-7H,3,8-9H2,1-2H3;1H,(H,2,3)
InChIKeyYTIHPGSYYYDMKY-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.41
Rot. Bonds2

About 1-(4-fluorophenyl)sulfanyl-2,2-dimethylpyrrolidine;formic acid

1-(4-fluorophenyl)sulfanyl-2,2-dimethylpyrrolidine;formic acid (PubChem CID 144826164) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfanyl-2,2-dimethylpyrrolidine;formic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfanyl-2,2-dimethylpyrrolidine;formic acid
PubChem CID144826164
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name1-(4-fluorophenyl)sulfanyl-2,2-dimethylpyrrolidine;formic acid
SMILESCC1(C)CCCN1Sc1ccc(F)cc1.O=CO
InChIInChI=1S/C12H16FNS.CH2O2/c1-12(2)8-3-9-14(12)15-11-6-4-10(13)5-7-11;2-1-3/h4-7H,3,8-9H2,1-2H3;1H,(H,2,3)
InChIKeyYTIHPGSYYYDMKY-UHFFFAOYSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfanyl-2,2-dimethylpyrrolidine;formic acid?
The IUPAC name of 1-(4-fluorophenyl)sulfanyl-2,2-dimethylpyrrolidine;formic acid (CID 144826164) is 1-(4-fluorophenyl)sulfanyl-2,2-dimethylpyrrolidine;formic acid.
What is the SMILES notation for 1-(4-fluorophenyl)sulfanyl-2,2-dimethylpyrrolidine;formic acid?
The canonical SMILES for 1-(4-fluorophenyl)sulfanyl-2,2-dimethylpyrrolidine;formic acid is CC1(C)CCCN1Sc1ccc(F)cc1.O=CO.
What is the InChIKey of 1-(4-fluorophenyl)sulfanyl-2,2-dimethylpyrrolidine;formic acid?
The InChIKey is YTIHPGSYYYDMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNS.CH2O2/c1-12(2)8-3-9-14(12)15-11-6-4-10(13)5-7-11;2-1-3/h4-7H,3,8-9H2,1-2H3;1H,(H,2,3).
What are the key properties of 1-(4-fluorophenyl)sulfanyl-2,2-dimethylpyrrolidine;formic acid?
1-(4-fluorophenyl)sulfanyl-2,2-dimethylpyrrolidine;formic acid has a molecular weight of 271.36 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfanyl-2,2-dimethylpyrrolidine;formic acid is sourced from PubChem (CID 144826164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).