4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile

C8H6N2O3S — CID 68725519

IUPAC4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile
SMILESCSc1cc(C#N)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H6N2O3S/c1-14-7-3-5(4-9)2-6(8(7)11)10(12)13/h2-3,11H,1H3
InChIKeyFYEFYOYBOXFQMY-UHFFFAOYSA-N
MW210.21 g/mol
LogP1.89
Rot. Bonds2

About 4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile

4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile (PubChem CID 68725519) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is 4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile
PubChem CID68725519
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Name4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile
SMILESCSc1cc(C#N)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H6N2O3S/c1-14-7-3-5(4-9)2-6(8(7)11)10(12)13/h2-3,11H,1H3
InChIKeyFYEFYOYBOXFQMY-UHFFFAOYSA-N
XLogP1.89
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 51.89
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-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259133
3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259188
4-amino-2-methylsulfanyl-5-nitrobenzonitrile
CID 140869633
methyl (3R)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171259139
methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171259141
4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile
CID 171301996
3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171259163
3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile
CID 171255839
3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171255816
3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile
CID 161010147
4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile
CID 171259776
3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile
CID 171880630

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile?
The IUPAC name of 4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile (CID 68725519) is 4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile.
What is the SMILES notation for 4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile?
The canonical SMILES for 4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile is CSc1cc(C#N)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile?
The InChIKey is FYEFYOYBOXFQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c1-14-7-3-5(4-9)2-6(8(7)11)10(12)13/h2-3,11H,1H3.
What are the key properties of 4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile?
4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile has a molecular weight of 210.21 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile is sourced from PubChem (CID 68725519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).