4-(4-methylphenyl)sulfanyl-3-nitrobenzonitrile

C14H10N2O2S — CID 2805006

IUPAC4-(4-methylphenyl)sulfanyl-3-nitrobenzonitrile
SMILESCc1ccc(Sc2ccc(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10N2O2S/c1-10-2-5-12(6-3-10)19-14-7-4-11(9-15)8-13(14)16(17)18/h2-8H,1H3
InChIKeyZFIQZPNJUDGYQK-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.93
Rot. Bonds3

About 4-(4-methylphenyl)sulfanyl-3-nitrobenzonitrile

4-(4-methylphenyl)sulfanyl-3-nitrobenzonitrile (PubChem CID 2805006) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyl-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanyl-3-nitrobenzonitrile
PubChem CID2805006
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name4-(4-methylphenyl)sulfanyl-3-nitrobenzonitrile
SMILESCc1ccc(Sc2ccc(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10N2O2S/c1-10-2-5-12(6-3-10)19-14-7-4-11(9-15)8-13(14)16(17)18/h2-8H,1H3
InChIKeyZFIQZPNJUDGYQK-UHFFFAOYSA-N
XLogP3.93
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.93
H-Bond Donors ≤ 50
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 4-(4-methylphenyl)sulfanyl-3-nitrobenzonitrile?
The IUPAC name of 4-(4-methylphenyl)sulfanyl-3-nitrobenzonitrile (CID 2805006) is 4-(4-methylphenyl)sulfanyl-3-nitrobenzonitrile.
What is the SMILES notation for 4-(4-methylphenyl)sulfanyl-3-nitrobenzonitrile?
The canonical SMILES for 4-(4-methylphenyl)sulfanyl-3-nitrobenzonitrile is Cc1ccc(Sc2ccc(C#N)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfanyl-3-nitrobenzonitrile?
The InChIKey is ZFIQZPNJUDGYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c1-10-2-5-12(6-3-10)19-14-7-4-11(9-15)8-13(14)16(17)18/h2-8H,1H3.
What are the key properties of 4-(4-methylphenyl)sulfanyl-3-nitrobenzonitrile?
4-(4-methylphenyl)sulfanyl-3-nitrobenzonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanyl-3-nitrobenzonitrile is sourced from PubChem (CID 2805006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).