1-(butan-2-yldisulfanyl)-2-nitrobenzene

C10H13NO2S2 — CID 24997136

IUPAC1-(butan-2-yldisulfanyl)-2-nitrobenzene
SMILESCCC(C)SSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO2S2/c1-3-8(2)14-15-10-7-5-4-6-9(10)11(12)13/h4-8H,3H2,1-2H3
InChIKeyCYCCSKIFVSDDGS-UHFFFAOYSA-N
MW243.35 g/mol
LogP4.13
Rot. Bonds5

About 1-(butan-2-yldisulfanyl)-2-nitrobenzene

1-(butan-2-yldisulfanyl)-2-nitrobenzene (PubChem CID 24997136) has the molecular formula C10H13NO2S2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(butan-2-yldisulfanyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(butan-2-yldisulfanyl)-2-nitrobenzene
PubChem CID24997136
Molecular FormulaC10H13NO2S2
Molecular Weight243.35 g/mol
Exact Mass243.04
IUPAC Name1-(butan-2-yldisulfanyl)-2-nitrobenzene
SMILESCCC(C)SSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO2S2/c1-3-8(2)14-15-10-7-5-4-6-9(10)11(12)13/h4-8H,3H2,1-2H3
InChIKeyCYCCSKIFVSDDGS-UHFFFAOYSA-N
XLogP4.13
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 54.13
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-butylsulfanyl-2-nitrobenzene
CID 12646349
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
1-nitro-2-(2-phenylethyldisulfanyl)benzene
CID 23067503
1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene
CID 59410267
(1R)-1-[2-(2-nitrophenyl)sulfanylphenyl]ethanol
CID 55240820
[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 887305
1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine
CID 64610735
3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
CID 64612361
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64610742

Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-yldisulfanyl)-2-nitrobenzene?
The IUPAC name of 1-(butan-2-yldisulfanyl)-2-nitrobenzene (CID 24997136) is 1-(butan-2-yldisulfanyl)-2-nitrobenzene.
What is the SMILES notation for 1-(butan-2-yldisulfanyl)-2-nitrobenzene?
The canonical SMILES for 1-(butan-2-yldisulfanyl)-2-nitrobenzene is CCC(C)SSc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(butan-2-yldisulfanyl)-2-nitrobenzene?
The InChIKey is CYCCSKIFVSDDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S2/c1-3-8(2)14-15-10-7-5-4-6-9(10)11(12)13/h4-8H,3H2,1-2H3.
What are the key properties of 1-(butan-2-yldisulfanyl)-2-nitrobenzene?
1-(butan-2-yldisulfanyl)-2-nitrobenzene has a molecular weight of 243.35 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-yldisulfanyl)-2-nitrobenzene is sourced from PubChem (CID 24997136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).