1-[(E)-1-methylsulfinylprop-1-en-2-yl]-4-nitrobenzene

C10H11NO3S — CID 11127977

IUPAC1-[(E)-1-methylsulfinylprop-1-en-2-yl]-4-nitrobenzene
SMILESC/C(=C\S(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO3S/c1-8(7-15(2)14)9-3-5-10(6-4-9)11(12)13/h3-7H,1-2H3/b8-7+
InChIKeyIQSIJIJPVKZWPJ-BQYQJAHWSA-N
MW225.27 g/mol
LogP2.33
Rot. Bonds3

About 1-[(E)-1-methylsulfinylprop-1-en-2-yl]-4-nitrobenzene

1-[(E)-1-methylsulfinylprop-1-en-2-yl]-4-nitrobenzene (PubChem CID 11127977) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1-[(E)-1-methylsulfinylprop-1-en-2-yl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(E)-1-methylsulfinylprop-1-en-2-yl]-4-nitrobenzene
PubChem CID11127977
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name1-[(E)-1-methylsulfinylprop-1-en-2-yl]-4-nitrobenzene
SMILESC/C(=C\S(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO3S/c1-8(7-15(2)14)9-3-5-10(6-4-9)11(12)13/h3-7H,1-2H3/b8-7+
InChIKeyIQSIJIJPVKZWPJ-BQYQJAHWSA-N
XLogP2.33
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 52.33
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

ethane;1-(4-nitrophenyl)ethanone
CID 172597016
1-(1-fluoroethenyl)-4-nitrobenzene
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1-[(Z)-1,2-dibromo-2-(4-nitrophenyl)ethenyl]-4-nitrobenzene
CID 10387830
1-[(S)-ethenylsulfinyl]-4-nitrobenzene
CID 138974020
4-nitrobenzoic acid;trimethylsilane
CID 175438853
1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
CID 88505164
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
(E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one
CID 122509352
N-ethoxy-1-(4-nitrophenyl)ethanimine
CID 75864218
1-nitro-4-(1,2,2-triiodoethenyl)benzene
CID 3671977
4-nitrobenzoate;vanadium
CID 172712620

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-methylsulfinylprop-1-en-2-yl]-4-nitrobenzene?
The IUPAC name of 1-[(E)-1-methylsulfinylprop-1-en-2-yl]-4-nitrobenzene (CID 11127977) is 1-[(E)-1-methylsulfinylprop-1-en-2-yl]-4-nitrobenzene.
What is the SMILES notation for 1-[(E)-1-methylsulfinylprop-1-en-2-yl]-4-nitrobenzene?
The canonical SMILES for 1-[(E)-1-methylsulfinylprop-1-en-2-yl]-4-nitrobenzene is C/C(=C\S(C)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(E)-1-methylsulfinylprop-1-en-2-yl]-4-nitrobenzene?
The InChIKey is IQSIJIJPVKZWPJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-8(7-15(2)14)9-3-5-10(6-4-9)11(12)13/h3-7H,1-2H3/b8-7+.
What are the key properties of 1-[(E)-1-methylsulfinylprop-1-en-2-yl]-4-nitrobenzene?
1-[(E)-1-methylsulfinylprop-1-en-2-yl]-4-nitrobenzene has a molecular weight of 225.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-methylsulfinylprop-1-en-2-yl]-4-nitrobenzene is sourced from PubChem (CID 11127977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).