3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile

C13H8N2O3S — CID 104720094

IUPAC3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile
SMILESN#Cc1cccc(Sc2ccccc2O)c1[N+](=O)[O-]
InChIInChI=1S/C13H8N2O3S/c14-8-9-4-3-7-12(13(9)15(17)18)19-11-6-2-1-5-10(11)16/h1-7,16H
InChIKeyLMYGSAHEOURZOT-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.32
Rot. Bonds3

About 3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile

3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile (PubChem CID 104720094) has the molecular formula C13H8N2O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile
PubChem CID104720094
Molecular FormulaC13H8N2O3S
Molecular Weight272.29 g/mol
Exact Mass272.03
IUPAC Name3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile
SMILESN#Cc1cccc(Sc2ccccc2O)c1[N+](=O)[O-]
InChIInChI=1S/C13H8N2O3S/c14-8-9-4-3-7-12(13(9)15(17)18)19-11-6-2-1-5-10(11)16/h1-7,16H
InChIKeyLMYGSAHEOURZOT-UHFFFAOYSA-N
XLogP3.32
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile
CID 104719932
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lead(2+);2-nitrobenzene-1,3-diol
CID 21125062
4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide
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2-(5-bromo-2-nitrophenyl)sulfanylphenol
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2-(4-iodo-2-nitrophenyl)sulfanylphenol
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2-(5-fluoro-2-nitrophenyl)sulfanylphenol
CID 62375935

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile?
The IUPAC name of 3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile (CID 104720094) is 3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile.
What is the SMILES notation for 3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile?
The canonical SMILES for 3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile is N#Cc1cccc(Sc2ccccc2O)c1[N+](=O)[O-].
What is the InChIKey of 3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile?
The InChIKey is LMYGSAHEOURZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3S/c14-8-9-4-3-7-12(13(9)15(17)18)19-11-6-2-1-5-10(11)16/h1-7,16H.
What are the key properties of 3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile?
3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile has a molecular weight of 272.29 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile is sourced from PubChem (CID 104720094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).