1-sulfanyl-3-(trifluoromethyl)pyrrolidine

C5H8F3NS — CID 135202722

IUPAC1-sulfanyl-3-(trifluoromethyl)pyrrolidine
SMILESFC(F)(F)C1CCN(S)C1
InChIInChI=1S/C5H8F3NS/c6-5(7,8)4-1-2-9(10)3-4/h4,10H,1-3H2
InChIKeyYSOYIZHNVRJYHW-UHFFFAOYSA-N
MW171.19 g/mol
LogP1.72
Rot. Bonds

About 1-sulfanyl-3-(trifluoromethyl)pyrrolidine

1-sulfanyl-3-(trifluoromethyl)pyrrolidine (PubChem CID 135202722) has the molecular formula C5H8F3NS and a molecular weight of 171.19 g/mol. Its IUPAC name is 1-sulfanyl-3-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name1-sulfanyl-3-(trifluoromethyl)pyrrolidine
PubChem CID135202722
Molecular FormulaC5H8F3NS
Molecular Weight171.19 g/mol
Exact Mass171.03
IUPAC Name1-sulfanyl-3-(trifluoromethyl)pyrrolidine
SMILESFC(F)(F)C1CCN(S)C1
InChIInChI=1S/C5H8F3NS/c6-5(7,8)4-1-2-9(10)3-4/h4,10H,1-3H2
InChIKeyYSOYIZHNVRJYHW-UHFFFAOYSA-N
XLogP1.72
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.19
LogP ≤ 51.72
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 1-sulfanyl-3-(trifluoromethyl)pyrrolidine?
The IUPAC name of 1-sulfanyl-3-(trifluoromethyl)pyrrolidine (CID 135202722) is 1-sulfanyl-3-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for 1-sulfanyl-3-(trifluoromethyl)pyrrolidine?
The canonical SMILES for 1-sulfanyl-3-(trifluoromethyl)pyrrolidine is FC(F)(F)C1CCN(S)C1.
What is the InChIKey of 1-sulfanyl-3-(trifluoromethyl)pyrrolidine?
The InChIKey is YSOYIZHNVRJYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NS/c6-5(7,8)4-1-2-9(10)3-4/h4,10H,1-3H2.
What are the key properties of 1-sulfanyl-3-(trifluoromethyl)pyrrolidine?
1-sulfanyl-3-(trifluoromethyl)pyrrolidine has a molecular weight of 171.19 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanyl-3-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 135202722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).