2-tert-butyl-1-methylsulfanyl-4-nitrobenzene

C11H15NO2S — CID 171976395

IUPAC2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
SMILESCSc1ccc([N+](=O)[O-])cc1C(C)(C)C
InChIInChI=1S/C11H15NO2S/c1-11(2,3)9-7-8(12(13)14)5-6-10(9)15-4/h5-7H,1-4H3
InChIKeyKBQIQHCGEAKDPE-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.61
Rot. Bonds2

About 2-tert-butyl-1-methylsulfanyl-4-nitrobenzene

2-tert-butyl-1-methylsulfanyl-4-nitrobenzene (PubChem CID 171976395) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-tert-butyl-1-methylsulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
PubChem CID171976395
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
SMILESCSc1ccc([N+](=O)[O-])cc1C(C)(C)C
InChIInChI=1S/C11H15NO2S/c1-11(2,3)9-7-8(12(13)14)5-6-10(9)15-4/h5-7H,1-4H3
InChIKeyKBQIQHCGEAKDPE-UHFFFAOYSA-N
XLogP3.61
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
N-(2-tert-butyl-4-nitrophenyl)hydroxylamine
CID 18546587
2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene
CID 154507132
2-(3-chloropropyl)-1-methylsulfanyl-4-nitrobenzene
CID 118831153
2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
CID 83412636
1-fluoro-4-nitro-2-(trichloromethyl)benzene
CID 23325896
1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene
CID 22285277
1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one
CID 170836459
(2-tert-butyl-4-nitrophenyl) acetate
CID 151212861
4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene
CID 20544191
4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene
CID 174686431
1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
CID 170836456

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-methylsulfanyl-4-nitrobenzene?
The IUPAC name of 2-tert-butyl-1-methylsulfanyl-4-nitrobenzene (CID 171976395) is 2-tert-butyl-1-methylsulfanyl-4-nitrobenzene.
What is the SMILES notation for 2-tert-butyl-1-methylsulfanyl-4-nitrobenzene?
The canonical SMILES for 2-tert-butyl-1-methylsulfanyl-4-nitrobenzene is CSc1ccc([N+](=O)[O-])cc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-methylsulfanyl-4-nitrobenzene?
The InChIKey is KBQIQHCGEAKDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-11(2,3)9-7-8(12(13)14)5-6-10(9)15-4/h5-7H,1-4H3.
What are the key properties of 2-tert-butyl-1-methylsulfanyl-4-nitrobenzene?
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene has a molecular weight of 225.31 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-methylsulfanyl-4-nitrobenzene is sourced from PubChem (CID 171976395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).