2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol

C15H16N2O3S — CID 115344857

IUPAC2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol
SMILESCSc1ccc(NCC(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H16N2O3S/c1-21-14-8-4-12(5-9-14)16-10-15(18)11-2-6-13(7-3-11)17(19)20/h2-9,15-16,18H,10H2,1H3
InChIKeyXPSUKHCZVLMZPZ-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.46
Rot. Bonds6

About 2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol

2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol (PubChem CID 115344857) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol
PubChem CID115344857
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol
SMILESCSc1ccc(NCC(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H16N2O3S/c1-21-14-8-4-12(5-9-14)16-10-15(18)11-2-6-13(7-3-11)17(19)20/h2-9,15-16,18H,10H2,1H3
InChIKeyXPSUKHCZVLMZPZ-UHFFFAOYSA-N
XLogP3.46
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.46
H-Bond Donors ≤ 52
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

2-(3-fluoro-5-methylanilino)-1-(4-nitrophenyl)ethanol
CID 115345045
(1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol
CID 6991040
(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
N-(2-methylsulfanylpropyl)-4-nitroaniline
CID 115899131
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 90581942
2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
CID 81344643
2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide
CID 18586808
(2S)-1-(4-methylsulfanylanilino)propan-2-ol
CID 93345415
2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol
CID 115344898
2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
CID 115406788
1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol
CID 115345025
2-(4-fluoroanilino)-1-(4-fluorophenyl)ethanol
CID 60719916

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol (CID 115344857) is 2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol is CSc1ccc(NCC(O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol?
The InChIKey is XPSUKHCZVLMZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-21-14-8-4-12(5-9-14)16-10-15(18)11-2-6-13(7-3-11)17(19)20/h2-9,15-16,18H,10H2,1H3.
What are the key properties of 2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol?
2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol has a molecular weight of 304.37 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 115344857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).