1-(2-ethylsulfonylethenylsulfanyl)-4-nitrobenzene

C10H11NO4S2 — CID 54207812

IUPAC1-(2-ethylsulfonylethenylsulfanyl)-4-nitrobenzene
SMILESCCS(=O)(=O)C=CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4S2/c1-2-17(14,15)8-7-16-10-5-3-9(4-6-10)11(12)13/h3-8H,2H2,1H3
InChIKeyPTTQBAHQMGRSOI-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.59
Rot. Bonds5

About 1-(2-ethylsulfonylethenylsulfanyl)-4-nitrobenzene

1-(2-ethylsulfonylethenylsulfanyl)-4-nitrobenzene (PubChem CID 54207812) has the molecular formula C10H11NO4S2 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethenylsulfanyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(2-ethylsulfonylethenylsulfanyl)-4-nitrobenzene
PubChem CID54207812
Molecular FormulaC10H11NO4S2
Molecular Weight273.33 g/mol
Exact Mass273.01
IUPAC Name1-(2-ethylsulfonylethenylsulfanyl)-4-nitrobenzene
SMILESCCS(=O)(=O)C=CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4S2/c1-2-17(14,15)8-7-16-10-5-3-9(4-6-10)11(12)13/h3-8H,2H2,1H3
InChIKeyPTTQBAHQMGRSOI-UHFFFAOYSA-N
XLogP2.59
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(1Z)-buta-1,3-dienyl]sulfanyl-4-nitrobenzene
CID 134934169
(4-nitrophenyl) thiohypochlorite;propane
CID 144684047
1-butylsulfanyl-4-nitrobenzene
CID 12617397
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene
CID 72826289
1-[(E)-2-chlorooct-1-enyl]sulfanyl-4-nitrobenzene
CID 15446313
3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol
CID 104842206
[(E)-prop-1-enyl] 4-nitrobenzenesulfonate
CID 91421350
(4-nitrophenyl)sulfonylchloranium
CID 23587686

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethenylsulfanyl)-4-nitrobenzene?
The IUPAC name of 1-(2-ethylsulfonylethenylsulfanyl)-4-nitrobenzene (CID 54207812) is 1-(2-ethylsulfonylethenylsulfanyl)-4-nitrobenzene.
What is the SMILES notation for 1-(2-ethylsulfonylethenylsulfanyl)-4-nitrobenzene?
The canonical SMILES for 1-(2-ethylsulfonylethenylsulfanyl)-4-nitrobenzene is CCS(=O)(=O)C=CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-ethylsulfonylethenylsulfanyl)-4-nitrobenzene?
The InChIKey is PTTQBAHQMGRSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S2/c1-2-17(14,15)8-7-16-10-5-3-9(4-6-10)11(12)13/h3-8H,2H2,1H3.
What are the key properties of 1-(2-ethylsulfonylethenylsulfanyl)-4-nitrobenzene?
1-(2-ethylsulfonylethenylsulfanyl)-4-nitrobenzene has a molecular weight of 273.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethenylsulfanyl)-4-nitrobenzene is sourced from PubChem (CID 54207812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).