4-amino-2-methylsulfanyl-5-nitrobenzonitrile

C8H7N3O2S — CID 140869633

IUPAC4-amino-2-methylsulfanyl-5-nitrobenzonitrile
SMILESCSc1cc(N)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C8H7N3O2S/c1-14-8-3-6(10)7(11(12)13)2-5(8)4-9/h2-3H,10H2,1H3
InChIKeyOLIJWOGBKRTERG-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.77
Rot. Bonds2

About 4-amino-2-methylsulfanyl-5-nitrobenzonitrile

4-amino-2-methylsulfanyl-5-nitrobenzonitrile (PubChem CID 140869633) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 4-amino-2-methylsulfanyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name4-amino-2-methylsulfanyl-5-nitrobenzonitrile
PubChem CID140869633
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name4-amino-2-methylsulfanyl-5-nitrobenzonitrile
SMILESCSc1cc(N)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C8H7N3O2S/c1-14-8-3-6(10)7(11(12)13)2-5(8)4-9/h2-3H,10H2,1H3
InChIKeyOLIJWOGBKRTERG-UHFFFAOYSA-N
XLogP1.77
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-amino-2-methylsulfanyl-5-nitrobenzonitrile?
The IUPAC name of 4-amino-2-methylsulfanyl-5-nitrobenzonitrile (CID 140869633) is 4-amino-2-methylsulfanyl-5-nitrobenzonitrile.
What is the SMILES notation for 4-amino-2-methylsulfanyl-5-nitrobenzonitrile?
The canonical SMILES for 4-amino-2-methylsulfanyl-5-nitrobenzonitrile is CSc1cc(N)c([N+](=O)[O-])cc1C#N.
What is the InChIKey of 4-amino-2-methylsulfanyl-5-nitrobenzonitrile?
The InChIKey is OLIJWOGBKRTERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c1-14-8-3-6(10)7(11(12)13)2-5(8)4-9/h2-3H,10H2,1H3.
What are the key properties of 4-amino-2-methylsulfanyl-5-nitrobenzonitrile?
4-amino-2-methylsulfanyl-5-nitrobenzonitrile has a molecular weight of 209.23 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methylsulfanyl-5-nitrobenzonitrile is sourced from PubChem (CID 140869633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).