UCSF

ZINC01687431

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 14 Yes

Popular Name: Benzyl phenyl sulfide Benzyl phenyl sulfide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 831-91-4 , [831-91-4]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.97 1.06 -3.93 0 0 0 0 200.306 3 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 167-168?/10mm Alfa-Aesar
Boiling_Point 167-168°/10mm Alfa-Aesar
BP 197 / 27 TCI
BP 197°/27mm Fluorochem
Melting_Point 39-42? Alfa-Aesar
Melting_Point 39-42° Alfa-Aesar
MP 41-44° Fluorochem
MP 43 TCI
Purity 99% Fluorochem
PUBCHEM_PATENT_ID EP0237916A2 IBM Patent Data
PUBCHEM_PATENT_ID US4331559 IBM Patent Data

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Analogs ( Draw Identity 99% 90% 80% 70% )