1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene

C18H22N2O6S2 — CID 159336961

IUPAC1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].CC(C)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H11NO4S.C9H11NO2S/c1-7(2)15(13,14)9-6-4-3-5-8(9)10(11)12;1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3;3-7H,1-2H3
InChIKeyLFQWBSOSFNZFIN-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.87
Rot. Bonds6

About 1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene

1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene (PubChem CID 159336961) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene
PubChem CID159336961
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC Name1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].CC(C)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H11NO4S.C9H11NO2S/c1-7(2)15(13,14)9-6-4-3-5-8(9)10(11)12;1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3;3-7H,1-2H3
InChIKeyLFQWBSOSFNZFIN-UHFFFAOYSA-N
XLogP4.87
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-(2-nitrophenyl)sulfonylpentan-2-one
CID 64705039
sodium;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;1-fluoro-2-nitrobenzene;hydride;1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine
CID 159551840
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
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CID 131851739
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
ethane;1-methylsulfonyl-2-nitrobenzene
CID 143845795
4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene
CID 56945987
4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene
CID 45156878
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
iron(2+);bis(2-nitrobenzenesulfonate)
CID 141179187

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene?
The IUPAC name of 1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene (CID 159336961) is 1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene.
What is the SMILES notation for 1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene?
The canonical SMILES for 1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene is CC(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].CC(C)Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene?
The InChIKey is LFQWBSOSFNZFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S.C9H11NO2S/c1-7(2)15(13,14)9-6-4-3-5-8(9)10(11)12;1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3;3-7H,1-2H3.
What are the key properties of 1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene?
1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene has a molecular weight of 426.52 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene is sourced from PubChem (CID 159336961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).