4-benzylsulfanyl-3-nitrobenzonitrile

C14H10N2O2S — CID 16558688

IUPAC4-benzylsulfanyl-3-nitrobenzonitrile
SMILESN#Cc1ccc(SCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O2S/c15-9-12-6-7-14(13(8-12)16(17)18)19-10-11-4-2-1-3-5-11/h1-8H,10H2
InChIKeyZEPDVBFOSSNGDC-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.76
Rot. Bonds4

About 4-benzylsulfanyl-3-nitrobenzonitrile

4-benzylsulfanyl-3-nitrobenzonitrile (PubChem CID 16558688) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-benzylsulfanyl-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-benzylsulfanyl-3-nitrobenzonitrile
PubChem CID16558688
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name4-benzylsulfanyl-3-nitrobenzonitrile
SMILESN#Cc1ccc(SCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O2S/c15-9-12-6-7-14(13(8-12)16(17)18)19-10-11-4-2-1-3-5-11/h1-8H,10H2
InChIKeyZEPDVBFOSSNGDC-UHFFFAOYSA-N
XLogP3.76
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.76
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-benzylsulfanyl-3-nitrobenzonitrile?
The IUPAC name of 4-benzylsulfanyl-3-nitrobenzonitrile (CID 16558688) is 4-benzylsulfanyl-3-nitrobenzonitrile.
What is the SMILES notation for 4-benzylsulfanyl-3-nitrobenzonitrile?
The canonical SMILES for 4-benzylsulfanyl-3-nitrobenzonitrile is N#Cc1ccc(SCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-benzylsulfanyl-3-nitrobenzonitrile?
The InChIKey is ZEPDVBFOSSNGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c15-9-12-6-7-14(13(8-12)16(17)18)19-10-11-4-2-1-3-5-11/h1-8H,10H2.
What are the key properties of 4-benzylsulfanyl-3-nitrobenzonitrile?
4-benzylsulfanyl-3-nitrobenzonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-3-nitrobenzonitrile is sourced from PubChem (CID 16558688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).