1-benzylsulfanyl-4-nitrobenzene

C13H11NO2S — CID 1485576

IUPAC1-benzylsulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C13H11NO2S/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyOIWYQDTUUYUAOX-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.89
Rot. Bonds4

About 1-benzylsulfanyl-4-nitrobenzene

1-benzylsulfanyl-4-nitrobenzene (PubChem CID 1485576) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 1-benzylsulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name1-benzylsulfanyl-4-nitrobenzene
PubChem CID1485576
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name1-benzylsulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C13H11NO2S/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyOIWYQDTUUYUAOX-UHFFFAOYSA-N
XLogP3.89
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.89
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-benzylsulfanyl-4-nitrobenzene?
The IUPAC name of 1-benzylsulfanyl-4-nitrobenzene (CID 1485576) is 1-benzylsulfanyl-4-nitrobenzene.
What is the SMILES notation for 1-benzylsulfanyl-4-nitrobenzene?
The canonical SMILES for 1-benzylsulfanyl-4-nitrobenzene is O=[N+]([O-])c1ccc(SCc2ccccc2)cc1.
What is the InChIKey of 1-benzylsulfanyl-4-nitrobenzene?
The InChIKey is OIWYQDTUUYUAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 1-benzylsulfanyl-4-nitrobenzene?
1-benzylsulfanyl-4-nitrobenzene has a molecular weight of 245.30 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-4-nitrobenzene is sourced from PubChem (CID 1485576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).