1-[4-(Methylsulfanyl)phenyl]-2-(4-nitrophenyl)ethanol

HCID 285016

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Basic information

CAS: 35717-60-3
Standard SMILES: CSc1ccc(C(O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: CPRBFIMOFKNHLQ-UHFFFAOYSA-N
Molecular formula: C15H15NO3S
Average molar mass: 289.4 g/mol
Monoisotopic mass: 289.07726451

Names & identifiers

Preferred name: 1-[4-(Methylsulfanyl)phenyl]-2-(4-nitrophenyl)ethanol
IUPAC: 1-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)ethanol

Names & synonyms

35717-60-31-[4-(methylsulfanyl)phenyl]-2-(4-nitrophenyl)ethanolNSC141577DTXSID70301172AKOS017757158NSC-1415771-[4-(Methylsulfanyl)phenyl]-2-(4-nitrophenyl)ethan-1-ol

Database identifiers

CAS: 35717-60-3
PubChem CID: 285016
DTXSID: DTXSID70301172

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 91.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 20
Formal charge: 0
Complexity: 305

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