1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene

C15H15NO2S — CID 59410267

IUPAC1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene
SMILESCC(C)c1ccc(Sc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15NO2S/c1-11(2)12-7-9-13(10-8-12)19-15-6-4-3-5-14(15)16(17)18/h3-11H,1-2H3
InChIKeyFGJGIFPEONXGOQ-UHFFFAOYSA-N
MW273.36 g/mol
LogP4.87
Rot. Bonds4

About 1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene

1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene (PubChem CID 59410267) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene
PubChem CID59410267
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene
SMILESCC(C)c1ccc(Sc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15NO2S/c1-11(2)12-7-9-13(10-8-12)19-15-6-4-3-5-14(15)16(17)18/h3-11H,1-2H3
InChIKeyFGJGIFPEONXGOQ-UHFFFAOYSA-N
XLogP4.87
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 54.87
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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Related Compounds

[4-(2-nitrophenyl)sulfanylphenyl]methanamine
CID 63807472
1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene
CID 91880583
(1R)-1-[2-(2-nitrophenyl)sulfanylphenyl]ethanol
CID 55240820
1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene
CID 91875663
1-(3-nitro-4-phenylsulfanylphenyl)ethanol
CID 63813968
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
(1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine
CID 63370294
(1S)-1-[3-bromo-4-(2-nitrophenyl)sulfanylphenyl]ethanamine
CID 63370338
(1S)-1-[2-(4-nitrophenyl)sulfanylphenyl]ethanamine
CID 55184275
4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine
CID 63731231
2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine
CID 62480994
N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64610742

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene?
The IUPAC name of 1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene (CID 59410267) is 1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene.
What is the SMILES notation for 1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene?
The canonical SMILES for 1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene is CC(C)c1ccc(Sc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene?
The InChIKey is FGJGIFPEONXGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-11(2)12-7-9-13(10-8-12)19-15-6-4-3-5-14(15)16(17)18/h3-11H,1-2H3.
What are the key properties of 1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene?
1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene has a molecular weight of 273.36 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene is sourced from PubChem (CID 59410267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).