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

C15H21F3N2O4S2 — CID 86584833

IUPAC(3R,5S)-5-[(benzylamino)methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1C[C@H](S)C[C@H]1CNCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O2S2.C2HF3O2/c1-19(16,17)15-10-13(18)7-12(15)9-14-8-11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-6,12-14,18H,7-10H2,1H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyYLWCVAYIWKZHLE-JHEYCYPBSA-N
MW414.47 g/mol
LogP1.74
Rot. Bonds5

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

(3R,5S)-5-[(benzylamino)methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid (PubChem CID 86584833) has the molecular formula C15H21F3N2O4S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (3R,5S)-5-[(benzylamino)methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,5S)-5-[(benzylamino)methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid
PubChem CID86584833
Molecular FormulaC15H21F3N2O4S2
Molecular Weight414.47 g/mol
Exact Mass414.09
IUPAC Name(3R,5S)-5-[(benzylamino)methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1C[C@H](S)C[C@H]1CNCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O2S2.C2HF3O2/c1-19(16,17)15-10-13(18)7-12(15)9-14-8-11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-6,12-14,18H,7-10H2,1H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyYLWCVAYIWKZHLE-JHEYCYPBSA-N
XLogP1.74
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 51.74
H-Bond Donors ≤ 53
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-[(benzylamino)methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,5S)-5-[(benzylamino)methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid (CID 86584833) is (3R,5S)-5-[(benzylamino)methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,5S)-5-[(benzylamino)methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,5S)-5-[(benzylamino)methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1C[C@H](S)C[C@H]1CNCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,5S)-5-[(benzylamino)methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid?
The InChIKey is YLWCVAYIWKZHLE-JHEYCYPBSA-N. The full InChI is InChI=1S/C13H20N2O2S2.C2HF3O2/c1-19(16,17)15-10-13(18)7-12(15)9-14-8-11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-6,12-14,18H,7-10H2,1H3;(H,6,7)/t12-,13+;/m0./s1.
What are the key properties of (3R,5S)-5-[(benzylamino)methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid?
(3R,5S)-5-[(benzylamino)methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid has a molecular weight of 414.47 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[(benzylamino)methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86584833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).