2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol

C24H34N2O3S — CID 14242021

IUPAC2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol
SMILESCCCCCCCCCCCCc1ccc(Sc2cc(N)c(O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H34N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)30-24-17-21(25)23(27)18-22(24)26(28)29/h13-18,27H,2-12,25H2,1H3
InChIKeyPHASZUXCNXJASN-UHFFFAOYSA-N
MW430.61 g/mol
LogP7.50
Rot. Bonds14

About 2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol

2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol (PubChem CID 14242021) has the molecular formula C24H34N2O3S and a molecular weight of 430.61 g/mol. Its IUPAC name is 2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol.

Molecular Properties

Compound Name2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol
PubChem CID14242021
Molecular FormulaC24H34N2O3S
Molecular Weight430.61 g/mol
Exact Mass430.23
IUPAC Name2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol
SMILESCCCCCCCCCCCCc1ccc(Sc2cc(N)c(O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H34N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)30-24-17-21(25)23(27)18-22(24)26(28)29/h13-18,27H,2-12,25H2,1H3
InChIKeyPHASZUXCNXJASN-UHFFFAOYSA-N
XLogP7.50
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-4-octadecylphenol
CID 19847264
2-amino-4-(4-butylphenyl)sulfanylphenol
CID 70535162
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CID 19594225
2-amino-4-(4-pentylphenyl)sulfinylphenol
CID 70533093
4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline
CID 170868573
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine
CID 170878239
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol
CID 135708768
4-chloro-2-nitro-1-(4-octylphenyl)benzene
CID 54766745
2,4-dinitro-3-pentadecylphenol
CID 102468325
2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane
CID 70372550
2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol
CID 71319393

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol?
The IUPAC name of 2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol (CID 14242021) is 2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol.
What is the SMILES notation for 2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol?
The canonical SMILES for 2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol is CCCCCCCCCCCCc1ccc(Sc2cc(N)c(O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol?
The InChIKey is PHASZUXCNXJASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)30-24-17-21(25)23(27)18-22(24)26(28)29/h13-18,27H,2-12,25H2,1H3.
What are the key properties of 2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol?
2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol has a molecular weight of 430.61 g/mol, XLogP of 7.50, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol is sourced from PubChem (CID 14242021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).