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

C15H12ClNO3S — CID 68563588

IUPAC1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1C=CS(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNO3S/c16-14-7-5-12(6-8-14)11-21(20)10-9-13-3-1-2-4-15(13)17(18)19/h1-10H,11H2
InChIKeyVWBFGNMOZXIKSI-UHFFFAOYSA-N
MW321.79 g/mol
LogP4.17
Rot. Bonds5

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

1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene (PubChem CID 68563588) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene
PubChem CID68563588
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1C=CS(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNO3S/c16-14-7-5-12(6-8-14)11-21(20)10-9-13-3-1-2-4-15(13)17(18)19/h1-10H,11H2
InChIKeyVWBFGNMOZXIKSI-UHFFFAOYSA-N
XLogP4.17
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 54.17
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'}

Analyze 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(4-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene
CID 68562461
2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol
CID 72962387
1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 68561603
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-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2367604
2-(2-nitrophenyl)ethenesulfonyl chloride
CID 54483886
1-chloro-4-[[(E)-2-(4-fluorophenyl)ethenyl]sulfinylmethyl]benzene
CID 66810700
1-(3-iodoprop-1-enyl)-2-nitrobenzene
CID 71425895
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
2-[(E)-2-(2-nitrophenyl)ethenyl]aniline
CID 11053766
2-[2-(2-nitrophenyl)ethenyl]aniline
CID 53440979

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene?
The IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene (CID 68563588) is 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene is O=[N+]([O-])c1ccccc1C=CS(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene?
The InChIKey is VWBFGNMOZXIKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c16-14-7-5-12(6-8-14)11-21(20)10-9-13-3-1-2-4-15(13)17(18)19/h1-10H,11H2.
What are the key properties of 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene?
1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene has a molecular weight of 321.79 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene is sourced from PubChem (CID 68563588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).