(3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid

C16H23F3N2O4S2 — CID 87833162

IUPAC(3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccccc1)C[C@@H]1C[C@@H](S)CN1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S2.C2HF3O2/c1-15(9-12-6-4-3-5-7-12)10-13-8-14(19)11-16(13)20(2,17)18;3-2(4,5)1(6)7/h3-7,13-14,19H,8-11H2,1-2H3;(H,6,7)/t13-,14+;/m0./s1
InChIKeyOBVYKIPAPXNLQN-LMRHVHIWSA-N
MW428.50 g/mol
LogP2.08
Rot. Bonds5

About (3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid

(3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid (PubChem CID 87833162) has the molecular formula C16H23F3N2O4S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is (3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid
PubChem CID87833162
Molecular FormulaC16H23F3N2O4S2
Molecular Weight428.50 g/mol
Exact Mass428.11
IUPAC Name(3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccccc1)C[C@@H]1C[C@@H](S)CN1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S2.C2HF3O2/c1-15(9-12-6-4-3-5-7-12)10-13-8-14(19)11-16(13)20(2,17)18;3-2(4,5)1(6)7/h3-7,13-14,19H,8-11H2,1-2H3;(H,6,7)/t13-,14+;/m0./s1
InChIKeyOBVYKIPAPXNLQN-LMRHVHIWSA-N
XLogP2.08
TPSA77.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid (CID 87833162) is (3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid is CN(Cc1ccccc1)C[C@@H]1C[C@@H](S)CN1S(C)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid?
The InChIKey is OBVYKIPAPXNLQN-LMRHVHIWSA-N. The full InChI is InChI=1S/C14H22N2O2S2.C2HF3O2/c1-15(9-12-6-4-3-5-7-12)10-13-8-14(19)11-16(13)20(2,17)18;3-2(4,5)1(6)7/h3-7,13-14,19H,8-11H2,1-2H3;(H,6,7)/t13-,14+;/m0./s1.
What are the key properties of (3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid?
(3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid has a molecular weight of 428.50 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87833162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).