(3R,4S)-3-[(2R)-1-methylpyrrolidin-2-yl]dithiolan-4-ol

Details

• Internal ID: 33934dc8-4fd8-401a-986a-dc300e4a51f2
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines
• IUPAC Name: (3R,4S)-3-[(2R)-1-methylpyrrolidin-2-yl]dithiolan-4-ol
• SMILES (Canonical): CN1CCCC1C2C(CSS2)O
• SMILES (Isomeric): CN1CCC[C@@H]1[C@@H]2[C@H](CSS2)O
• InChI: InChI=1S/C8H15NOS2/c1-9-4-2-3-6(9)8-7(10)5-11-12-8/h6-8,10H,2-5H2,1H3/t6-,7+,8-/m1/s1
• InChI Key: BHJXMJSQJLEOMC-GJMOJQLCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₅NOS₂
• Molecular Weight: 205.30 g/mol
• Exact Mass: 205.05950645 g/mol
• Topological Polar Surface Area (TPSA): 74.10 Ų
• XlogP: 0.70

Synonyms

• 121702-93-0
• (3R,4S)-3-((2R)-1-Methylpyrrolidin-2-yl)dithiolan-4-ol
• (3R)-3alpha-[(2R)-1-Methyl-2beta-pyrrolidinyl]-1,2-dithiolan-4alpha-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.27%	96.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	91.16%	99.18%
CHEMBL2581	P07339	Cathepsin D	90.04%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.70%	97.25%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.86%	98.46%
CHEMBL4040	P28482	MAP kinase ERK2	84.54%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.41%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.37%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.22%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.00%	92.94%

Plants that contains it

• Cassipourea guianensis

Cross-Links

• PubChem: 180068
• LOTUS: LTS0261845
• wikiData: Q104936008