1-nitro-4-(propan-2-yldisulfanyl)benzene

C9H11NO2S2 — CID 25001881

IUPAC1-nitro-4-(propan-2-yldisulfanyl)benzene
SMILESCC(C)SSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO2S2/c1-7(2)13-14-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3
InChIKeyGQTUIGPLDJXOLS-UHFFFAOYSA-N
MW229.33 g/mol
LogP3.74
Rot. Bonds4

About 1-nitro-4-(propan-2-yldisulfanyl)benzene

1-nitro-4-(propan-2-yldisulfanyl)benzene (PubChem CID 25001881) has the molecular formula C9H11NO2S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is 1-nitro-4-(propan-2-yldisulfanyl)benzene.

Molecular Properties

Compound Name1-nitro-4-(propan-2-yldisulfanyl)benzene
PubChem CID25001881
Molecular FormulaC9H11NO2S2
Molecular Weight229.33 g/mol
Exact Mass229.02
IUPAC Name1-nitro-4-(propan-2-yldisulfanyl)benzene
SMILESCC(C)SSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO2S2/c1-7(2)13-14-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3
InChIKeyGQTUIGPLDJXOLS-UHFFFAOYSA-N
XLogP3.74
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
CID 11090037
formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene
CID 158646352
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene
CID 20544191
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
1-(dichloromethylsulfanyl)-4-nitrobenzene
CID 21224746
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
1-nitro-4-propan-2-ylsulfanyloxybenzene
CID 163659691
(2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene
CID 86640149
(4-nitrophenyl) thiohypochlorite;propane
CID 144684047
(1S)-1-[2-(4-nitrophenyl)sulfanylphenyl]ethanamine
CID 55184275

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(propan-2-yldisulfanyl)benzene?
The IUPAC name of 1-nitro-4-(propan-2-yldisulfanyl)benzene (CID 25001881) is 1-nitro-4-(propan-2-yldisulfanyl)benzene.
What is the SMILES notation for 1-nitro-4-(propan-2-yldisulfanyl)benzene?
The canonical SMILES for 1-nitro-4-(propan-2-yldisulfanyl)benzene is CC(C)SSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-(propan-2-yldisulfanyl)benzene?
The InChIKey is GQTUIGPLDJXOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S2/c1-7(2)13-14-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3.
What are the key properties of 1-nitro-4-(propan-2-yldisulfanyl)benzene?
1-nitro-4-(propan-2-yldisulfanyl)benzene has a molecular weight of 229.33 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(propan-2-yldisulfanyl)benzene is sourced from PubChem (CID 25001881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).