1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene

C13H11NO3S — CID 12692632

IUPAC1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
SMILESCOc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H11NO3S/c1-17-11-4-8-13(9-5-11)18-12-6-2-10(3-7-12)14(15)16/h2-9H,1H3
InChIKeyYLNJBOQDOLJTSO-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.75
Rot. Bonds4

About 1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene

1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene (PubChem CID 12692632) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
PubChem CID12692632
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
SMILESCOc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H11NO3S/c1-17-11-4-8-13(9-5-11)18-12-6-2-10(3-7-12)14(15)16/h2-9H,1H3
InChIKeyYLNJBOQDOLJTSO-UHFFFAOYSA-N
XLogP3.75
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.75
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 1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene?
The IUPAC name of 1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene (CID 12692632) is 1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene?
The canonical SMILES for 1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene is COc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene?
The InChIKey is YLNJBOQDOLJTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-17-11-4-8-13(9-5-11)18-12-6-2-10(3-7-12)14(15)16/h2-9H,1H3.
What are the key properties of 1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene?
1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene has a molecular weight of 261.30 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene is sourced from PubChem (CID 12692632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).