1,4-Bis(hydroxyethylthiomethyl)benzene
Basic information
- CAS
7321-13-3- Standard SMILES
OCCSCc1ccc(CSCCO)cc1- InChIKey
PQQKUWMULZZXIC-UHFFFAOYSA-N- Molecular formula
- C12H18O2S2
- Average molar mass
- 258.4 g/mol
- Monoisotopic mass
- 258.07482216
Names & identifiers
- Preferred name
- 1,4-Bis(hydroxyethylthiomethyl)benzene
- IUPAC
- 2-[[4-(2-hydroxyethylsulfanylmethyl)phenyl]methylsulfanyl]ethanol
- English name
- Ethanol,2,2'-[1,4-phenylenebis(methylenethio)]bis-
- Molecular formula
- C12H18O2S2
- Molecular weight
- 258.4
Names & synonyms
7321-13-31,4-bis(hydroxyethylthiomethyl)benzeneDTXSID40294148RefChem:220238DTXCID502452872-[(4-{[(2-hydroxyethyl)thio]methyl}benzyl)thio]ethanolNSC94781NCIOpen2_005990SCHEMBL4106407NSC-94781AKOS024324019DS-010857
Show more names
2,2'-(1,4-PHENYLENEBIS(METHYLTHIO))DIETHANOLALPHA,ALPHA-BIS(2-HYDROXYETHYLTHIO)-P-XYLENE2,2'-(1,4-PHENYLENEBIS(METHYLTHIO))DIETHANOLEthanol,2,2'-[1,4-phenylenebis(methylenethio)]bis-
Ethanol,2,2-[1,4-phenylenebis(methylenethio)]bis-2,2'-[1,4-Phenylenebis(methylenesulfanediyl)]di(ethan-1-ol)
Database identifiers
- CAS
7321-13-3- PubChem CID
- 261815
- DTXSID
DTXSID40294148- Nikkaji
- J404.127E
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 91.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 141
Physicochemical properties
- Melting point
- 65 · 65-67 °C(Solvent: Methanol)
- Boiling point
- 456.781 · 456.781±35.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.224 · 1.224±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.162 · 14.162±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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