(2-nitro-1-phenylsulfanylethyl)benzene

C14H13NO2S — CID 11402698

IUPAC(2-nitro-1-phenylsulfanylethyl)benzene
SMILESO=[N+]([O-])CC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C14H13NO2S/c16-15(17)11-14(12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10,14H,11H2
InChIKeyFXZWBVKIRYXBPP-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.80
Rot. Bonds5

About (2-nitro-1-phenylsulfanylethyl)benzene

(2-nitro-1-phenylsulfanylethyl)benzene (PubChem CID 11402698) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is (2-nitro-1-phenylsulfanylethyl)benzene.

Molecular Properties

Compound Name(2-nitro-1-phenylsulfanylethyl)benzene
PubChem CID11402698
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name(2-nitro-1-phenylsulfanylethyl)benzene
SMILESO=[N+]([O-])CC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C14H13NO2S/c16-15(17)11-14(12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10,14H,11H2
InChIKeyFXZWBVKIRYXBPP-UHFFFAOYSA-N
XLogP3.80
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.80
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 (2-nitro-1-phenylsulfanylethyl)benzene?
The IUPAC name of (2-nitro-1-phenylsulfanylethyl)benzene (CID 11402698) is (2-nitro-1-phenylsulfanylethyl)benzene.
What is the SMILES notation for (2-nitro-1-phenylsulfanylethyl)benzene?
The canonical SMILES for (2-nitro-1-phenylsulfanylethyl)benzene is O=[N+]([O-])CC(Sc1ccccc1)c1ccccc1.
What is the InChIKey of (2-nitro-1-phenylsulfanylethyl)benzene?
The InChIKey is FXZWBVKIRYXBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c16-15(17)11-14(12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10,14H,11H2.
What are the key properties of (2-nitro-1-phenylsulfanylethyl)benzene?
(2-nitro-1-phenylsulfanylethyl)benzene has a molecular weight of 259.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-1-phenylsulfanylethyl)benzene is sourced from PubChem (CID 11402698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).