chempirical

2-[(4-Nitrophenyl)thio]ethanol

C8H9NO3SCAS 13287-76-8199.22 g/mol

Open in Covalent MOL file
ON+O−SOH
AlcoholNitroSulfide

Properties

Molecular formula
C8H9NO3S
Molar mass
199.22 g/mol
Exact mass
199.0303 Da
Melting point
86 °C
logP
1.68Crippen estimate
Polar surface area
63.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4

Identifiers

CAS number
13287-76-8
SMILES
O=[N+]([O-])c1ccc(SCCO)cc1
InChIKey
RVYZERYSWJUUJY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3S/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2

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Names and synonyms

10 names
  • Ethanol, 2-[(4-nitrophenyl)thio]-
  • Ethanol, 2-[(p-nitrophenyl)thio]-
  • 2-Hydroxyethyl p-nitrophenyl sulfide
  • 2-[(p-Nitrophenyl)thio]ethanol
  • 4-Nitrophenyl 2-hydroxyethyl sulfide
  • 2-Hydroxyethyl 4-nitrophenyl sulfide
  • 2-(4-Nitrophenylthio)ethanol
  • 2-[(4-Nitrophenyl)sulfanyl]ethan-1-ol
  • 2-(4-Nitrophenyl)sulfanylethanol
  • 2-[(4-Nitrophenyl)sulfanyl]ethanol

Work with 2-[(4-Nitrophenyl)thio]ethanol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-(4-Nitrophenyl)ethanol100-27-659 % similar Bis(4-nitrophenyl) disulfide100-32-356 % similar 2-(4-Nitrophenoxy)ethanol16365-27-853 % similar 1,4-Dinitrobenzene100-25-452 % similar 4-Nitrobenzyl alcohol619-73-851 % similar 4-Nitrophenyl phenyl sulfide952-97-650 % similar 2-(Phenylthio)ethanol699-12-748 % similar 4-[(4-Nitrophenyl)thio]benzenamine101-59-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Acetylbenzenesulfonamide1565-17-9

Elsewhere

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