4,4-difluoropyrrolidine-2-thiol

C4H7F2NS — CID 154003889

IUPAC4,4-difluoropyrrolidine-2-thiol
SMILESFC1(F)CNC(S)C1
InChIInChI=1S/C4H7F2NS/c5-4(6)1-3(8)7-2-4/h3,7-8H,1-2H2
InChIKeyIHXHUHHMKCPFMT-UHFFFAOYSA-N
MW139.17 g/mol
LogP0.87
Rot. Bonds

About 4,4-difluoropyrrolidine-2-thiol

4,4-difluoropyrrolidine-2-thiol (PubChem CID 154003889) has the molecular formula C4H7F2NS and a molecular weight of 139.17 g/mol. Its IUPAC name is 4,4-difluoropyrrolidine-2-thiol.

Molecular Properties

Compound Name4,4-difluoropyrrolidine-2-thiol
PubChem CID154003889
Molecular FormulaC4H7F2NS
Molecular Weight139.17 g/mol
Exact Mass139.03
IUPAC Name4,4-difluoropyrrolidine-2-thiol
SMILESFC1(F)CNC(S)C1
InChIInChI=1S/C4H7F2NS/c5-4(6)1-3(8)7-2-4/h3,7-8H,1-2H2
InChIKeyIHXHUHHMKCPFMT-UHFFFAOYSA-N
XLogP0.87
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.17
LogP ≤ 50.87
H-Bond Donors ≤ 52
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-difluoropyrrolidine-2-thiol?
The IUPAC name of 4,4-difluoropyrrolidine-2-thiol (CID 154003889) is 4,4-difluoropyrrolidine-2-thiol.
What is the SMILES notation for 4,4-difluoropyrrolidine-2-thiol?
The canonical SMILES for 4,4-difluoropyrrolidine-2-thiol is FC1(F)CNC(S)C1.
What is the InChIKey of 4,4-difluoropyrrolidine-2-thiol?
The InChIKey is IHXHUHHMKCPFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F2NS/c5-4(6)1-3(8)7-2-4/h3,7-8H,1-2H2.
What are the key properties of 4,4-difluoropyrrolidine-2-thiol?
4,4-difluoropyrrolidine-2-thiol has a molecular weight of 139.17 g/mol, XLogP of 0.87, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoropyrrolidine-2-thiol is sourced from PubChem (CID 154003889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).