2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol

C15H15NO3S — CID 70533087

IUPAC2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol
SMILESCc1cc(C)c(Sc2ccc(O)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C15H15NO3S/c1-9-6-10(2)15(11(3)7-9)20-12-4-5-14(17)13(8-12)16(18)19/h4-8,17H,1-3H3
InChIKeyFABAKQHHYVUFDV-UHFFFAOYSA-N
MW289.36 g/mol
LogP4.38
Rot. Bonds3

About 2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol

2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol (PubChem CID 70533087) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol.

Molecular Properties

Compound Name2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol
PubChem CID70533087
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol
SMILESCc1cc(C)c(Sc2ccc(O)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C15H15NO3S/c1-9-6-10(2)15(11(3)7-9)20-12-4-5-14(17)13(8-12)16(18)19/h4-8,17H,1-3H3
InChIKeyFABAKQHHYVUFDV-UHFFFAOYSA-N
XLogP4.38
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-iodophenyl)sulfanyl-2-nitrophenol
CID 91879536
4-(4-methoxyphenyl)sulfanyl-2-nitrophenol
CID 91879724
4-methyl-2-nitrophenol;4-methylphenol
CID 21439085
2-methyl-4-(4-nitrophenyl)sulfanylphenol
CID 91879495
2-(5-chloro-2-nitrophenyl)sulfanyl-1,3,5-trimethylbenzene
CID 71389298
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
2-nitro-5-pyridin-4-ylsulfanylphenol
CID 137484908
azane;2,4-dinitrophenol;hydrate
CID 174664401
4-(4-hydroxy-2-methyl-5-nitrophenyl)-5-methyl-2-nitrophenol
CID 18172665
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
1-deuteriooxy-4-methyl-2-nitrobenzene
CID 138396001
4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene
CID 57359203

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol?
The IUPAC name of 2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol (CID 70533087) is 2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol.
What is the SMILES notation for 2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol?
The canonical SMILES for 2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol is Cc1cc(C)c(Sc2ccc(O)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol?
The InChIKey is FABAKQHHYVUFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-9-6-10(2)15(11(3)7-9)20-12-4-5-14(17)13(8-12)16(18)19/h4-8,17H,1-3H3.
What are the key properties of 2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol?
2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol has a molecular weight of 289.36 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol is sourced from PubChem (CID 70533087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).