2-(2-nitrophenyl)sulfanylphenol

C12H9NO3S — CID 10857787

IUPAC2-(2-nitrophenyl)sulfanylphenol
SMILESO=[N+]([O-])c1ccccc1Sc1ccccc1O
InChIInChI=1S/C12H9NO3S/c14-10-6-2-4-8-12(10)17-11-7-3-1-5-9(11)13(15)16/h1-8,14H
InChIKeyVLRYSQDBISEKMF-UHFFFAOYSA-N
MW247.28 g/mol
LogP3.45
Rot. Bonds3

About 2-(2-nitrophenyl)sulfanylphenol

2-(2-nitrophenyl)sulfanylphenol (PubChem CID 10857787) has the molecular formula C12H9NO3S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-(2-nitrophenyl)sulfanylphenol.

Molecular Properties

Compound Name2-(2-nitrophenyl)sulfanylphenol
PubChem CID10857787
Molecular FormulaC12H9NO3S
Molecular Weight247.28 g/mol
Exact Mass247.03
IUPAC Name2-(2-nitrophenyl)sulfanylphenol
SMILESO=[N+]([O-])c1ccccc1Sc1ccccc1O
InChIInChI=1S/C12H9NO3S/c14-10-6-2-4-8-12(10)17-11-7-3-1-5-9(11)13(15)16/h1-8,14H
InChIKeyVLRYSQDBISEKMF-UHFFFAOYSA-N
XLogP3.45
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)sulfanylphenol?
The IUPAC name of 2-(2-nitrophenyl)sulfanylphenol (CID 10857787) is 2-(2-nitrophenyl)sulfanylphenol.
What is the SMILES notation for 2-(2-nitrophenyl)sulfanylphenol?
The canonical SMILES for 2-(2-nitrophenyl)sulfanylphenol is O=[N+]([O-])c1ccccc1Sc1ccccc1O.
What is the InChIKey of 2-(2-nitrophenyl)sulfanylphenol?
The InChIKey is VLRYSQDBISEKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S/c14-10-6-2-4-8-12(10)17-11-7-3-1-5-9(11)13(15)16/h1-8,14H.
What are the key properties of 2-(2-nitrophenyl)sulfanylphenol?
2-(2-nitrophenyl)sulfanylphenol has a molecular weight of 247.28 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)sulfanylphenol is sourced from PubChem (CID 10857787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).