1-(disulfanyl)-3-(trifluoromethyl)pyrrolidin-3-ol

C5H8F3NOS2 — CID 135196280

IUPAC1-(disulfanyl)-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESOC1(C(F)(F)F)CCN(SS)C1
InChIInChI=1S/C5H8F3NOS2/c6-5(7,8)4(10)1-2-9(3-4)12-11/h10-11H,1-3H2
InChIKeyHFJKBJUAOVEWHZ-UHFFFAOYSA-N
MW219.25 g/mol
LogP1.48
Rot. Bonds1

About 1-(disulfanyl)-3-(trifluoromethyl)pyrrolidin-3-ol

1-(disulfanyl)-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 135196280) has the molecular formula C5H8F3NOS2 and a molecular weight of 219.25 g/mol. Its IUPAC name is 1-(disulfanyl)-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(disulfanyl)-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID135196280
Molecular FormulaC5H8F3NOS2
Molecular Weight219.25 g/mol
Exact Mass219.00
IUPAC Name1-(disulfanyl)-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESOC1(C(F)(F)F)CCN(SS)C1
InChIInChI=1S/C5H8F3NOS2/c6-5(7,8)4(10)1-2-9(3-4)12-11/h10-11H,1-3H2
InChIKeyHFJKBJUAOVEWHZ-UHFFFAOYSA-N
XLogP1.48
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(disulfanyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of 1-(disulfanyl)-3-(trifluoromethyl)pyrrolidin-3-ol (CID 135196280) is 1-(disulfanyl)-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-(disulfanyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-(disulfanyl)-3-(trifluoromethyl)pyrrolidin-3-ol is OC1(C(F)(F)F)CCN(SS)C1.
What is the InChIKey of 1-(disulfanyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is HFJKBJUAOVEWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NOS2/c6-5(7,8)4(10)1-2-9(3-4)12-11/h10-11H,1-3H2.
What are the key properties of 1-(disulfanyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
1-(disulfanyl)-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 219.25 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(disulfanyl)-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 135196280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).