1-tert-butyl-2-(4-nitrophenyl)sulfanylbenzene

C16H17NO2S — CID 125465489

IUPAC1-tert-butyl-2-(4-nitrophenyl)sulfanylbenzene
SMILESCC(C)(C)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17NO2S/c1-16(2,3)14-6-4-5-7-15(14)20-13-10-8-12(9-11-13)17(18)19/h4-11H,1-3H3
InChIKeyOXTTYELENSFIBP-UHFFFAOYSA-N
MW287.38 g/mol
LogP5.04
Rot. Bonds3

About 1-tert-butyl-2-(4-nitrophenyl)sulfanylbenzene

1-tert-butyl-2-(4-nitrophenyl)sulfanylbenzene (PubChem CID 125465489) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-tert-butyl-2-(4-nitrophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-tert-butyl-2-(4-nitrophenyl)sulfanylbenzene
PubChem CID125465489
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name1-tert-butyl-2-(4-nitrophenyl)sulfanylbenzene
SMILESCC(C)(C)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17NO2S/c1-16(2,3)14-6-4-5-7-15(14)20-13-10-8-12(9-11-13)17(18)19/h4-11H,1-3H3
InChIKeyOXTTYELENSFIBP-UHFFFAOYSA-N
XLogP5.04
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.38
LogP ≤ 55.04
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-tert-butyl-2-(4-nitrophenyl)sulfanylbenzene?
The IUPAC name of 1-tert-butyl-2-(4-nitrophenyl)sulfanylbenzene (CID 125465489) is 1-tert-butyl-2-(4-nitrophenyl)sulfanylbenzene.
What is the SMILES notation for 1-tert-butyl-2-(4-nitrophenyl)sulfanylbenzene?
The canonical SMILES for 1-tert-butyl-2-(4-nitrophenyl)sulfanylbenzene is CC(C)(C)c1ccccc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-tert-butyl-2-(4-nitrophenyl)sulfanylbenzene?
The InChIKey is OXTTYELENSFIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-16(2,3)14-6-4-5-7-15(14)20-13-10-8-12(9-11-13)17(18)19/h4-11H,1-3H3.
What are the key properties of 1-tert-butyl-2-(4-nitrophenyl)sulfanylbenzene?
1-tert-butyl-2-(4-nitrophenyl)sulfanylbenzene has a molecular weight of 287.38 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(4-nitrophenyl)sulfanylbenzene is sourced from PubChem (CID 125465489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).