3,3-difluoro-1-methylsulfanylpyrrolidine

C5H9F2NS — CID 123776215

IUPAC3,3-difluoro-1-methylsulfanylpyrrolidine
SMILESCSN1CCC(F)(F)C1
InChIInChI=1S/C5H9F2NS/c1-9-8-3-2-5(6,7)4-8/h2-4H2,1H3
InChIKeyBWIZCCRYHKTNMD-UHFFFAOYSA-N
MW153.20 g/mol
LogP1.61
Rot. Bonds1

About 3,3-difluoro-1-methylsulfanylpyrrolidine

3,3-difluoro-1-methylsulfanylpyrrolidine (PubChem CID 123776215) has the molecular formula C5H9F2NS and a molecular weight of 153.20 g/mol. Its IUPAC name is 3,3-difluoro-1-methylsulfanylpyrrolidine.

Molecular Properties

Compound Name3,3-difluoro-1-methylsulfanylpyrrolidine
PubChem CID123776215
Molecular FormulaC5H9F2NS
Molecular Weight153.20 g/mol
Exact Mass153.04
IUPAC Name3,3-difluoro-1-methylsulfanylpyrrolidine
SMILESCSN1CCC(F)(F)C1
InChIInChI=1S/C5H9F2NS/c1-9-8-3-2-5(6,7)4-8/h2-4H2,1H3
InChIKeyBWIZCCRYHKTNMD-UHFFFAOYSA-N
XLogP1.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-difluoro-1-methylsulfanylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-methylsulfanylpyrrolidine?
The IUPAC name of 3,3-difluoro-1-methylsulfanylpyrrolidine (CID 123776215) is 3,3-difluoro-1-methylsulfanylpyrrolidine.
What is the SMILES notation for 3,3-difluoro-1-methylsulfanylpyrrolidine?
The canonical SMILES for 3,3-difluoro-1-methylsulfanylpyrrolidine is CSN1CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-methylsulfanylpyrrolidine?
The InChIKey is BWIZCCRYHKTNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NS/c1-9-8-3-2-5(6,7)4-8/h2-4H2,1H3.
What are the key properties of 3,3-difluoro-1-methylsulfanylpyrrolidine?
3,3-difluoro-1-methylsulfanylpyrrolidine has a molecular weight of 153.20 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-methylsulfanylpyrrolidine is sourced from PubChem (CID 123776215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).