N-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine

C10H14N2O2S — CID 57072672

IUPACN-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine
SMILESCC(C)Cc1ccc([N+](=O)[O-])c(NS)c1
InChIInChI=1S/C10H14N2O2S/c1-7(2)5-8-3-4-10(12(13)14)9(6-8)11-15/h3-4,6-7,11,15H,5H2,1-2H3
InChIKeyBEXYPVLUHOHTDF-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.05
Rot. Bonds4

About N-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine

N-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine (PubChem CID 57072672) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine
PubChem CID57072672
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC NameN-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine
SMILESCC(C)Cc1ccc([N+](=O)[O-])c(NS)c1
InChIInChI=1S/C10H14N2O2S/c1-7(2)5-8-3-4-10(12(13)14)9(6-8)11-15/h3-4,6-7,11,15H,5H2,1-2H3
InChIKeyBEXYPVLUHOHTDF-UHFFFAOYSA-N
XLogP3.05
TPSA55.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-4-(2-methylpropyl)-2-nitroaniline
CID 123532833
5-[4-methyl-2-(methylamino)pentyl]-2-nitrobenzonitrile
CID 115500761
N-(2-nitrophenyl)thiohydroxylamine
CID 59024861
1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol
CID 133437767
5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile
CID 115500802
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
4-(2-chloropropyl)-1-fluoro-2-nitrobenzene
CID 82255524
4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol
CID 133438314
1-(2-methylpropyl)-4-(nitromethyl)benzene
CID 139904795
4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene
CID 63203092
2,6-bis(2-methylpropyl)-3-nitrobenzenethiol
CID 20504774
CID 89194362
CID 89194362

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine?
The IUPAC name of N-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine (CID 57072672) is N-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine.
What is the SMILES notation for N-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine?
The canonical SMILES for N-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine is CC(C)Cc1ccc([N+](=O)[O-])c(NS)c1.
What is the InChIKey of N-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine?
The InChIKey is BEXYPVLUHOHTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-7(2)5-8-3-4-10(12(13)14)9(6-8)11-15/h3-4,6-7,11,15H,5H2,1-2H3.
What are the key properties of N-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine?
N-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine has a molecular weight of 226.30 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine is sourced from PubChem (CID 57072672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).