2-[(S)-benzylsulfinyl]sulfanylethanol

Details

• Internal ID: 5f43abc6-5df8-4c3d-96ab-61a480a9faaa
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 2-[(S)-benzylsulfinyl]sulfanylethanol
• SMILES (Canonical): C1=CC=C(C=C1)CS(=O)SCCO
• SMILES (Isomeric): C1=CC=C(C=C1)C[S@@](=O)SCCO
• InChI: InChI=1S/C9H12O2S2/c10-6-7-12-13(11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t13-/m0/s1
• InChI Key: XYTFNAGXLVIKGJ-ZDUSSCGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₂S₂
• Molecular Weight: 216.30 g/mol
• Exact Mass: 216.02787197 g/mol
• Topological Polar Surface Area (TPSA): 81.80 Ų
• XlogP: 0.80

Synonyms

There are no found synonyms.

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
CHEMBL2581	P07339	Cathepsin D	92.17%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.75%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.60%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.49%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.49%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.73%	95.50%

Plants that contains it

• Petiveria alliacea

Cross-Links

• PubChem: 163014333
• LOTUS: LTS0228014
• wikiData: Q105344652