(2-nitro-1-phenylethyl)sulfanylmethylbenzene

C15H15NO2S — CID 24972356

IUPAC(2-nitro-1-phenylethyl)sulfanylmethylbenzene
SMILESO=[N+]([O-])CC(SCc1ccccc1)c1ccccc1
InChIInChI=1S/C15H15NO2S/c17-16(18)11-15(14-9-5-2-6-10-14)19-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2
InChIKeyDIVMEDXFGPUCAW-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.94
Rot. Bonds6

About (2-nitro-1-phenylethyl)sulfanylmethylbenzene

(2-nitro-1-phenylethyl)sulfanylmethylbenzene (PubChem CID 24972356) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is (2-nitro-1-phenylethyl)sulfanylmethylbenzene.

Molecular Properties

Compound Name(2-nitro-1-phenylethyl)sulfanylmethylbenzene
PubChem CID24972356
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name(2-nitro-1-phenylethyl)sulfanylmethylbenzene
SMILESO=[N+]([O-])CC(SCc1ccccc1)c1ccccc1
InChIInChI=1S/C15H15NO2S/c17-16(18)11-15(14-9-5-2-6-10-14)19-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2
InChIKeyDIVMEDXFGPUCAW-UHFFFAOYSA-N
XLogP3.94
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.94
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-phenylethyl)sulfanylmethylbenzene?
The IUPAC name of (2-nitro-1-phenylethyl)sulfanylmethylbenzene (CID 24972356) is (2-nitro-1-phenylethyl)sulfanylmethylbenzene.
What is the SMILES notation for (2-nitro-1-phenylethyl)sulfanylmethylbenzene?
The canonical SMILES for (2-nitro-1-phenylethyl)sulfanylmethylbenzene is O=[N+]([O-])CC(SCc1ccccc1)c1ccccc1.
What is the InChIKey of (2-nitro-1-phenylethyl)sulfanylmethylbenzene?
The InChIKey is DIVMEDXFGPUCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c17-16(18)11-15(14-9-5-2-6-10-14)19-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2.
What are the key properties of (2-nitro-1-phenylethyl)sulfanylmethylbenzene?
(2-nitro-1-phenylethyl)sulfanylmethylbenzene has a molecular weight of 273.36 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-1-phenylethyl)sulfanylmethylbenzene is sourced from PubChem (CID 24972356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).