2,6-ditert-butyl-4-[(4-ethoxy-2-nitrophenyl)sulfanylamino]phenol

C22H30N2O4S — CID 4565333

IUPAC2,6-ditert-butyl-4-[(4-ethoxy-2-nitrophenyl)sulfanylamino]phenol
SMILESCCOc1ccc(SNc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H30N2O4S/c1-8-28-15-9-10-19(18(13-15)24(26)27)29-23-14-11-16(21(2,3)4)20(25)17(12-14)22(5,6)7/h9-13,23,25H,8H2,1-7H3
InChIKeyJPNULEOXUKHEHR-UHFFFAOYSA-N
MW418.56 g/mol
LogP6.41
Rot. Bonds6

About 2,6-ditert-butyl-4-[(4-ethoxy-2-nitrophenyl)sulfanylamino]phenol

2,6-ditert-butyl-4-[(4-ethoxy-2-nitrophenyl)sulfanylamino]phenol (PubChem CID 4565333) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(4-ethoxy-2-nitrophenyl)sulfanylamino]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(4-ethoxy-2-nitrophenyl)sulfanylamino]phenol
PubChem CID4565333
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name2,6-ditert-butyl-4-[(4-ethoxy-2-nitrophenyl)sulfanylamino]phenol
SMILESCCOc1ccc(SNc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H30N2O4S/c1-8-28-15-9-10-19(18(13-15)24(26)27)29-23-14-11-16(21(2,3)4)20(25)17(12-14)22(5,6)7/h9-13,23,25H,8H2,1-7H3
InChIKeyJPNULEOXUKHEHR-UHFFFAOYSA-N
XLogP6.41
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-(2-nitrophenyl)sulfanylaniline
CID 728485
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
2,6-ditert-butyl-4-ethoxyphenol;ethane
CID 143041042
4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate
CID 7175755
5-ethoxy-2-hydroxy-3-nitrobenzoic acid
CID 91673204
4-ethoxy-2-nitrobenzenesulfonyl chloride
CID 12514471
(E)-3-(4-tert-butylphenyl)-N-(4-ethoxy-2-nitrophenyl)prop-2-enamide
CID 6027037
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
3,5-ditert-butyl-4-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide
CID 23370079
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609319
4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 60781040

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(4-ethoxy-2-nitrophenyl)sulfanylamino]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(4-ethoxy-2-nitrophenyl)sulfanylamino]phenol (CID 4565333) is 2,6-ditert-butyl-4-[(4-ethoxy-2-nitrophenyl)sulfanylamino]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(4-ethoxy-2-nitrophenyl)sulfanylamino]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(4-ethoxy-2-nitrophenyl)sulfanylamino]phenol is CCOc1ccc(SNc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,6-ditert-butyl-4-[(4-ethoxy-2-nitrophenyl)sulfanylamino]phenol?
The InChIKey is JPNULEOXUKHEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-8-28-15-9-10-19(18(13-15)24(26)27)29-23-14-11-16(21(2,3)4)20(25)17(12-14)22(5,6)7/h9-13,23,25H,8H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[(4-ethoxy-2-nitrophenyl)sulfanylamino]phenol?
2,6-ditert-butyl-4-[(4-ethoxy-2-nitrophenyl)sulfanylamino]phenol has a molecular weight of 418.56 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(4-ethoxy-2-nitrophenyl)sulfanylamino]phenol is sourced from PubChem (CID 4565333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).