1-(2,2,2-trifluoroethyl)pyrrolidine-3-thiol

C6H10F3NS — CID 123926121

IUPAC1-(2,2,2-trifluoroethyl)pyrrolidine-3-thiol
SMILESFC(F)(F)CN1CCC(S)C1
InChIInChI=1S/C6H10F3NS/c7-6(8,9)4-10-2-1-5(11)3-10/h5,11H,1-4H2
InChIKeyZAXLBNPPSOAXSF-UHFFFAOYSA-N
MW185.21 g/mol
LogP1.55
Rot. Bonds1

About 1-(2,2,2-trifluoroethyl)pyrrolidine-3-thiol

1-(2,2,2-trifluoroethyl)pyrrolidine-3-thiol (PubChem CID 123926121) has the molecular formula C6H10F3NS and a molecular weight of 185.21 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)pyrrolidine-3-thiol.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)pyrrolidine-3-thiol
PubChem CID123926121
Molecular FormulaC6H10F3NS
Molecular Weight185.21 g/mol
Exact Mass185.05
IUPAC Name1-(2,2,2-trifluoroethyl)pyrrolidine-3-thiol
SMILESFC(F)(F)CN1CCC(S)C1
InChIInChI=1S/C6H10F3NS/c7-6(8,9)4-10-2-1-5(11)3-10/h5,11H,1-4H2
InChIKeyZAXLBNPPSOAXSF-UHFFFAOYSA-N
XLogP1.55
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 51.55
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-(2,2,2-trifluoroethyl)pyrrolidine-3-thiol?
The IUPAC name of 1-(2,2,2-trifluoroethyl)pyrrolidine-3-thiol (CID 123926121) is 1-(2,2,2-trifluoroethyl)pyrrolidine-3-thiol.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)pyrrolidine-3-thiol?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)pyrrolidine-3-thiol is FC(F)(F)CN1CCC(S)C1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)pyrrolidine-3-thiol?
The InChIKey is ZAXLBNPPSOAXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NS/c7-6(8,9)4-10-2-1-5(11)3-10/h5,11H,1-4H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)pyrrolidine-3-thiol?
1-(2,2,2-trifluoroethyl)pyrrolidine-3-thiol has a molecular weight of 185.21 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)pyrrolidine-3-thiol is sourced from PubChem (CID 123926121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).