4-tert-butylsulfanyl-7-nitro-2,1,3-benzoxadiazole

C10H11N3O3S — CID 118724286

IUPAC4-tert-butylsulfanyl-7-nitro-2,1,3-benzoxadiazole
SMILESCC(C)(C)Sc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C10H11N3O3S/c1-10(2,3)17-7-5-4-6(13(14)15)8-9(7)12-16-11-8/h4-5H,1-3H3
InChIKeyLASORFRISMGVDN-UHFFFAOYSA-N
MW253.28 g/mol
LogP3.02
Rot. Bonds2

About 4-tert-butylsulfanyl-7-nitro-2,1,3-benzoxadiazole

4-tert-butylsulfanyl-7-nitro-2,1,3-benzoxadiazole (PubChem CID 118724286) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-7-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-tert-butylsulfanyl-7-nitro-2,1,3-benzoxadiazole
PubChem CID118724286
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name4-tert-butylsulfanyl-7-nitro-2,1,3-benzoxadiazole
SMILESCC(C)(C)Sc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C10H11N3O3S/c1-10(2,3)17-7-5-4-6(13(14)15)8-9(7)12-16-11-8/h4-5H,1-3H3
InChIKeyLASORFRISMGVDN-UHFFFAOYSA-N
XLogP3.02
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-7-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 4-tert-butylsulfanyl-7-nitro-2,1,3-benzoxadiazole (CID 118724286) is 4-tert-butylsulfanyl-7-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-tert-butylsulfanyl-7-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 4-tert-butylsulfanyl-7-nitro-2,1,3-benzoxadiazole is CC(C)(C)Sc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 4-tert-butylsulfanyl-7-nitro-2,1,3-benzoxadiazole?
The InChIKey is LASORFRISMGVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-10(2,3)17-7-5-4-6(13(14)15)8-9(7)12-16-11-8/h4-5H,1-3H3.
What are the key properties of 4-tert-butylsulfanyl-7-nitro-2,1,3-benzoxadiazole?
4-tert-butylsulfanyl-7-nitro-2,1,3-benzoxadiazole has a molecular weight of 253.28 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-7-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 118724286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).