3-(trifluoromethyl)pyrrolidine-1-carbothioic S-acid

C6H8F3NOS — CID 91401772

IUPAC3-(trifluoromethyl)pyrrolidine-1-carbothioic S-acid
SMILESO=C(S)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C6H8F3NOS/c7-6(8,9)4-1-2-10(3-4)5(11)12/h4H,1-3H2,(H,11,12)
InChIKeyOFRHXULAZHUIGN-UHFFFAOYSA-N
MW199.20 g/mol
LogP1.92
Rot. Bonds

About 3-(trifluoromethyl)pyrrolidine-1-carbothioic S-acid

3-(trifluoromethyl)pyrrolidine-1-carbothioic S-acid (PubChem CID 91401772) has the molecular formula C6H8F3NOS and a molecular weight of 199.20 g/mol. Its IUPAC name is 3-(trifluoromethyl)pyrrolidine-1-carbothioic S-acid.

Molecular Properties

Compound Name3-(trifluoromethyl)pyrrolidine-1-carbothioic S-acid
PubChem CID91401772
Molecular FormulaC6H8F3NOS
Molecular Weight199.20 g/mol
Exact Mass199.03
IUPAC Name3-(trifluoromethyl)pyrrolidine-1-carbothioic S-acid
SMILESO=C(S)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C6H8F3NOS/c7-6(8,9)4-1-2-10(3-4)5(11)12/h4H,1-3H2,(H,11,12)
InChIKeyOFRHXULAZHUIGN-UHFFFAOYSA-N
XLogP1.92
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)pyrrolidine-1-carbothioic S-acid?
The IUPAC name of 3-(trifluoromethyl)pyrrolidine-1-carbothioic S-acid (CID 91401772) is 3-(trifluoromethyl)pyrrolidine-1-carbothioic S-acid.
What is the SMILES notation for 3-(trifluoromethyl)pyrrolidine-1-carbothioic S-acid?
The canonical SMILES for 3-(trifluoromethyl)pyrrolidine-1-carbothioic S-acid is O=C(S)N1CCC(C(F)(F)F)C1.
What is the InChIKey of 3-(trifluoromethyl)pyrrolidine-1-carbothioic S-acid?
The InChIKey is OFRHXULAZHUIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NOS/c7-6(8,9)4-1-2-10(3-4)5(11)12/h4H,1-3H2,(H,11,12).
What are the key properties of 3-(trifluoromethyl)pyrrolidine-1-carbothioic S-acid?
3-(trifluoromethyl)pyrrolidine-1-carbothioic S-acid has a molecular weight of 199.20 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)pyrrolidine-1-carbothioic S-acid is sourced from PubChem (CID 91401772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).