1-[2-[(4-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene

C16H15NO3S — CID 68562461

IUPAC1-[2-[(4-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene
SMILESCc1ccc(CS(=O)C=Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO3S/c1-13-6-8-14(9-7-13)12-21(20)11-10-15-4-2-3-5-16(15)17(18)19/h2-11H,12H2,1H3
InChIKeyXZOPBMJPTPAVQN-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.82
Rot. Bonds5

About 1-[2-[(4-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene

1-[2-[(4-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene (PubChem CID 68562461) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[2-[(4-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-[(4-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene
PubChem CID68562461
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name1-[2-[(4-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene
SMILESCc1ccc(CS(=O)C=Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO3S/c1-13-6-8-14(9-7-13)12-21(20)11-10-15-4-2-3-5-16(15)17(18)19/h2-11H,12H2,1H3
InChIKeyXZOPBMJPTPAVQN-UHFFFAOYSA-N
XLogP3.82
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.82
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

1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene
CID 68563588
1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 173093401
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol
CID 72962387
(Z)-N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 2303612
N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 690173
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533920
1-(3-iodoprop-1-enyl)-2-nitrobenzene
CID 71425895
1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 68561557
1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 68561598
(E)-N,N-dimethyl-2-(2-nitrophenyl)ethenamine;ethane;hydrazine
CID 91001187
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene?
The IUPAC name of 1-[2-[(4-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene (CID 68562461) is 1-[2-[(4-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene.
What is the SMILES notation for 1-[2-[(4-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene?
The canonical SMILES for 1-[2-[(4-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene is Cc1ccc(CS(=O)C=Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-[(4-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene?
The InChIKey is XZOPBMJPTPAVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-13-6-8-14(9-7-13)12-21(20)11-10-15-4-2-3-5-16(15)17(18)19/h2-11H,12H2,1H3.
What are the key properties of 1-[2-[(4-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene?
1-[2-[(4-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene has a molecular weight of 301.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene is sourced from PubChem (CID 68562461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).