3,3-difluoro-1-sulfanylpyrrolidine

C4H7F2NS — CID 135158427

IUPAC3,3-difluoro-1-sulfanylpyrrolidine
SMILESFC1(F)CCN(S)C1
InChIInChI=1S/C4H7F2NS/c5-4(6)1-2-7(8)3-4/h8H,1-3H2
InChIKeyUHNWTGDAWDEWRV-UHFFFAOYSA-N
MW139.17 g/mol
LogP1.17
Rot. Bonds

About 3,3-difluoro-1-sulfanylpyrrolidine

3,3-difluoro-1-sulfanylpyrrolidine (PubChem CID 135158427) has the molecular formula C4H7F2NS and a molecular weight of 139.17 g/mol. Its IUPAC name is 3,3-difluoro-1-sulfanylpyrrolidine.

Molecular Properties

Compound Name3,3-difluoro-1-sulfanylpyrrolidine
PubChem CID135158427
Molecular FormulaC4H7F2NS
Molecular Weight139.17 g/mol
Exact Mass139.03
IUPAC Name3,3-difluoro-1-sulfanylpyrrolidine
SMILESFC1(F)CCN(S)C1
InChIInChI=1S/C4H7F2NS/c5-4(6)1-2-7(8)3-4/h8H,1-3H2
InChIKeyUHNWTGDAWDEWRV-UHFFFAOYSA-N
XLogP1.17
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.17
LogP ≤ 51.17
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 3,3-difluoro-1-sulfanylpyrrolidine?
The IUPAC name of 3,3-difluoro-1-sulfanylpyrrolidine (CID 135158427) is 3,3-difluoro-1-sulfanylpyrrolidine.
What is the SMILES notation for 3,3-difluoro-1-sulfanylpyrrolidine?
The canonical SMILES for 3,3-difluoro-1-sulfanylpyrrolidine is FC1(F)CCN(S)C1.
What is the InChIKey of 3,3-difluoro-1-sulfanylpyrrolidine?
The InChIKey is UHNWTGDAWDEWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F2NS/c5-4(6)1-2-7(8)3-4/h8H,1-3H2.
What are the key properties of 3,3-difluoro-1-sulfanylpyrrolidine?
3,3-difluoro-1-sulfanylpyrrolidine has a molecular weight of 139.17 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-sulfanylpyrrolidine is sourced from PubChem (CID 135158427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).