1-(2-sulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol

C7H12F3NOS — CID 126978499

IUPAC1-(2-sulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESOC1(C(F)(F)F)CCN(CCS)C1
InChIInChI=1S/C7H12F3NOS/c8-7(9,10)6(12)1-2-11(5-6)3-4-13/h12-13H,1-5H2
InChIKeyPQZRGWKKGWNQLF-UHFFFAOYSA-N
MW215.24 g/mol
LogP0.92
Rot. Bonds2

About 1-(2-sulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol

1-(2-sulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 126978499) has the molecular formula C7H12F3NOS and a molecular weight of 215.24 g/mol. Its IUPAC name is 1-(2-sulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(2-sulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID126978499
Molecular FormulaC7H12F3NOS
Molecular Weight215.24 g/mol
Exact Mass215.06
IUPAC Name1-(2-sulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESOC1(C(F)(F)F)CCN(CCS)C1
InChIInChI=1S/C7H12F3NOS/c8-7(9,10)6(12)1-2-11(5-6)3-4-13/h12-13H,1-5H2
InChIKeyPQZRGWKKGWNQLF-UHFFFAOYSA-N
XLogP0.92
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-sulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of 1-(2-sulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol (CID 126978499) is 1-(2-sulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-(2-sulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-(2-sulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol is OC1(C(F)(F)F)CCN(CCS)C1.
What is the InChIKey of 1-(2-sulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is PQZRGWKKGWNQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NOS/c8-7(9,10)6(12)1-2-11(5-6)3-4-13/h12-13H,1-5H2.
What are the key properties of 1-(2-sulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
1-(2-sulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 215.24 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylethyl)-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 126978499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).