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Basic information
- CAS
60091-68-1- Standard SMILES
S=C=Nc1ccc(SCCCc2ccccc2)cc1- InChIKey
JUKODOLFGMPQGI-UHFFFAOYSA-N- Molecular formula
- C16H15NS2
- Average molar mass
- 285.4 g/mol
- Monoisotopic mass
- 285.06459183
Names & identifiers
- Preferred name
- 1-Isothiocyanato-4-[(3-phenylpropyl)thio]benzene
- IUPAC
- 1-isothiocyanato-4-(3-phenylpropylsulfanyl)benzene
Names & synonyms
1-Isothiocyanato-4-[(3-phenylpropyl)thio]benzeneSCHEMBL11707851JUKODOLFGMPQGI-UHFFFAOYSA-NDTXSID70123789360091-68-14-(3'-phenyl-propylthio)-phenyl-isothiocyanate1-Isothiocyanato-4-[(3-phenylpropyl)sulfanyl]benzene
Database identifiers
- CAS
60091-68-1- PubChem CID
- 21481839
- DTXSID
DTXSID701237893
Properties
Computed structural propertiesFilling in
- XLogP
- 6.1
- Topological polar surface area
- 69.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 285
Related reactions
1 records
Compound notes
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