1-nitro-4-phenylsulfanylbenzene

C12H9NO2S — CID 13720

IUPAC1-nitro-4-phenylsulfanylbenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H9NO2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H
InChIKeyRJCBYBQJVXVVKB-UHFFFAOYSA-N
MW231.28 g/mol
LogP3.75
Rot. Bonds3

About 1-nitro-4-phenylsulfanylbenzene

1-nitro-4-phenylsulfanylbenzene (PubChem CID 13720) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is 1-nitro-4-phenylsulfanylbenzene.

Molecular Properties

Compound Name1-nitro-4-phenylsulfanylbenzene
PubChem CID13720
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Name1-nitro-4-phenylsulfanylbenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H9NO2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H
InChIKeyRJCBYBQJVXVVKB-UHFFFAOYSA-N
XLogP3.75
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-nitro-4-phenylsulfanylbenzene?
The IUPAC name of 1-nitro-4-phenylsulfanylbenzene (CID 13720) is 1-nitro-4-phenylsulfanylbenzene.
What is the SMILES notation for 1-nitro-4-phenylsulfanylbenzene?
The canonical SMILES for 1-nitro-4-phenylsulfanylbenzene is O=[N+]([O-])c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 1-nitro-4-phenylsulfanylbenzene?
The InChIKey is RJCBYBQJVXVVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H.
What are the key properties of 1-nitro-4-phenylsulfanylbenzene?
1-nitro-4-phenylsulfanylbenzene has a molecular weight of 231.28 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-phenylsulfanylbenzene is sourced from PubChem (CID 13720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).