UCSF

ZINC00157122

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 10 Yes

Popular Name: 4-(Methylthio)benzonitrile 4-(Methylthio)benzonitrile

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CAS Number: 21382-98-9

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) 2.13 2.22 -5.07 0 1 0 23 149.218 1 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 272? Alfa-Aesar
Boiling_Point 272° Alfa-Aesar
Melting_Point 59-64? Alfa-Aesar
Melting_Point 59-64° Alfa-Aesar

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