4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene

C20H24N2O4S — CID 141226067

IUPAC4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
SMILESCC(C)(C)c1ccc(Sc2ccc(C(C)(C)C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O4S/c1-19(2,3)13-7-9-17(15(11-13)21(23)24)27-18-10-8-14(20(4,5)6)12-16(18)22(25)26/h7-12H,1-6H3
InChIKeySINKDJREDMBLJC-UHFFFAOYSA-N
MW388.49 g/mol
LogP6.25
Rot. Bonds4

About 4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene

4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene (PubChem CID 141226067) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
PubChem CID141226067
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
SMILESCC(C)(C)c1ccc(Sc2ccc(C(C)(C)C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O4S/c1-19(2,3)13-7-9-17(15(11-13)21(23)24)27-18-10-8-14(20(4,5)6)12-16(18)22(25)26/h7-12H,1-6H3
InChIKeySINKDJREDMBLJC-UHFFFAOYSA-N
XLogP6.25
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-tert-butyl-2-nitrophenolate
CID 101202828
4-tert-butyl-2-nitrobenzaldehyde
CID 77174841
4-tert-butyl-1-nitro-2-propan-2-ylbenzene
CID 167337467
3,6-ditert-butyl-1-nitronaphthalene
CID 640604
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 2804863
4-tert-butyl-2-nitro-1-phenylbenzene
CID 12541280
1-azido-4-tert-butyl-2-nitrobenzene
CID 151434378
N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide
CID 154836083
2-(4-methyl-2-nitrophenyl)sulfanylphenol
CID 62027442
CID 171371571
CID 171371571

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene?
The IUPAC name of 4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene (CID 141226067) is 4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene.
What is the SMILES notation for 4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene?
The canonical SMILES for 4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene is CC(C)(C)c1ccc(Sc2ccc(C(C)(C)C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene?
The InChIKey is SINKDJREDMBLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-19(2,3)13-7-9-17(15(11-13)21(23)24)27-18-10-8-14(20(4,5)6)12-16(18)22(25)26/h7-12H,1-6H3.
What are the key properties of 4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene?
4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene has a molecular weight of 388.49 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene is sourced from PubChem (CID 141226067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).