Petivericin
Basic information
- CAS
16302-98-0- Standard SMILES
O=S(Cc1ccccc1)SCc1ccccc1- InChIKey
VUJONJHZKSZFSA-UHFFFAOYSA-N- Molecular formula
- C14H14OS2
- Average molar mass
- 262.4 g/mol
- Monoisotopic mass
- 262.04860741
Names & identifiers
- Preferred name
- Petivericin
- IUPAC
- benzylsulfinylsulfanylmethylbenzene
- English name
- Phenylmethanethiosulfinic acid S-benzyl ester
- Molecular formula
- C14H14OS2
- Molecular weight
- 262.39
Names & synonyms
petivericinRefChem:928899S-benzyl phenylmethanesulfinothioate16302-98-0benzylsulfinylsulfanylmethylbenzeneCHEMBL1224167S-benzyl phenylmethanethiosulfinateBenzenemethanesulfinothioic acid, S-(phenylmethyl) esterPhenylmethanethiosulfinic acid S-benzyl esterSCHEMBL10391146DTXSID90437280BDBM50325648
Show more names
α-Toluenethiosulfinic acid S-benzyl esterPhenylmethanesulfinothioic acid S-benzyl esterBenzenemethanethiosulfinic acid S-benzyl esterS-benzyl phenylMethanesulfinothioate (Petivericin)
MFCD00443820SY359041DB-096829
Database identifiers
- CAS
16302-98-0- PubChem CID
- 10244468
- DTXSID
DTXSID90437280- ChEMBL
CHEMBL1224167- Nikkaji
- J54.894D
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 61.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Melting point
- 86 °C · 86 °C(Solv: ethyl ether (60-29-7))
- Boiling point
- 444 · 444.0±48.0 °C(Predicted)
- Density
- 1.271 · 1.271±0.06 g/cm3(Predicted)
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Related reactions
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Compound notes
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