4,4-difluoro-1-methylpyrrolidine-2-thiol

C5H9F2NS — CID 148828927

IUPAC4,4-difluoro-1-methylpyrrolidine-2-thiol
SMILESCN1CC(F)(F)CC1S
InChIInChI=1S/C5H9F2NS/c1-8-3-5(6,7)2-4(8)9/h4,9H,2-3H2,1H3
InChIKeyOTHDKZQSNCLAJS-UHFFFAOYSA-N
MW153.20 g/mol
LogP1.21
Rot. Bonds

About 4,4-difluoro-1-methylpyrrolidine-2-thiol

4,4-difluoro-1-methylpyrrolidine-2-thiol (PubChem CID 148828927) has the molecular formula C5H9F2NS and a molecular weight of 153.20 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpyrrolidine-2-thiol.

Molecular Properties

Compound Name4,4-difluoro-1-methylpyrrolidine-2-thiol
PubChem CID148828927
Molecular FormulaC5H9F2NS
Molecular Weight153.20 g/mol
Exact Mass153.04
IUPAC Name4,4-difluoro-1-methylpyrrolidine-2-thiol
SMILESCN1CC(F)(F)CC1S
InChIInChI=1S/C5H9F2NS/c1-8-3-5(6,7)2-4(8)9/h4,9H,2-3H2,1H3
InChIKeyOTHDKZQSNCLAJS-UHFFFAOYSA-N
XLogP1.21
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,4-difluoro-1-methylpyrrolidine-2-thiol?
The IUPAC name of 4,4-difluoro-1-methylpyrrolidine-2-thiol (CID 148828927) is 4,4-difluoro-1-methylpyrrolidine-2-thiol.
What is the SMILES notation for 4,4-difluoro-1-methylpyrrolidine-2-thiol?
The canonical SMILES for 4,4-difluoro-1-methylpyrrolidine-2-thiol is CN1CC(F)(F)CC1S.
What is the InChIKey of 4,4-difluoro-1-methylpyrrolidine-2-thiol?
The InChIKey is OTHDKZQSNCLAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NS/c1-8-3-5(6,7)2-4(8)9/h4,9H,2-3H2,1H3.
What are the key properties of 4,4-difluoro-1-methylpyrrolidine-2-thiol?
4,4-difluoro-1-methylpyrrolidine-2-thiol has a molecular weight of 153.20 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methylpyrrolidine-2-thiol is sourced from PubChem (CID 148828927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).