1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene

C16H15NO4S — CID 68561557

IUPAC1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
SMILESCOc1ccc(CS(=O)C=Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15NO4S/c1-21-16-7-5-14(6-8-16)12-22(20)10-9-13-3-2-4-15(11-13)17(18)19/h2-11H,12H2,1H3
InChIKeyNKGRHLIWKGENSO-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.52
Rot. Bonds6

About 1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene

1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene (PubChem CID 68561557) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
PubChem CID68561557
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
SMILESCOc1ccc(CS(=O)C=Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15NO4S/c1-21-16-7-5-14(6-8-16)12-22(20)10-9-13-3-2-4-15(11-13)17(18)19/h2-11H,12H2,1H3
InChIKeyNKGRHLIWKGENSO-UHFFFAOYSA-N
XLogP3.52
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 68561598
1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 68561603
4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile
CID 68563399
1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 173093401
1-[2-(4-methoxyphenyl)ethenyl]-3-[2-(4-nitrophenyl)ethenyl]benzene
CID 67928044
1,2,4-trifluoro-5-[(E)-2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]benzene
CID 11472839
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139061935
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 67237007
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
(2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7987948

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene?
The IUPAC name of 1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene (CID 68561557) is 1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene.
What is the SMILES notation for 1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene?
The canonical SMILES for 1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene is COc1ccc(CS(=O)C=Cc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene?
The InChIKey is NKGRHLIWKGENSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-21-16-7-5-14(6-8-16)12-22(20)10-9-13-3-2-4-15(11-13)17(18)19/h2-11H,12H2,1H3.
What are the key properties of 1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene?
1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene has a molecular weight of 317.37 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene is sourced from PubChem (CID 68561557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).