2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol

C14H13NO5S — CID 83004088

IUPAC2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol
SMILESCOc1cc(Sc2ccccc2O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H13NO5S/c1-19-11-7-9(15(17)18)14(8-12(11)20-2)21-13-6-4-3-5-10(13)16/h3-8,16H,1-2H3
InChIKeyVRDQPAIYZJMYOR-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.47
Rot. Bonds5

About 2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol

2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol (PubChem CID 83004088) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol
PubChem CID83004088
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol
SMILESCOc1cc(Sc2ccccc2O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H13NO5S/c1-19-11-7-9(15(17)18)14(8-12(11)20-2)21-13-6-4-3-5-10(13)16/h3-8,16H,1-2H3
InChIKeyVRDQPAIYZJMYOR-UHFFFAOYSA-N
XLogP3.47
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methyl-2-nitrophenyl)sulfanylphenol
CID 62027442
3-(2-hydroxyphenyl)sulfanyl-4-nitrophenol
CID 10659193
2-(4-iodo-2-nitrophenyl)sulfanylphenol
CID 66082508
2-(5-fluoro-2-nitrophenyl)sulfanylphenol
CID 62375935
2-(5-bromo-2-nitrophenyl)sulfanylphenol
CID 65343073
2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol
CID 62028778
4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide
CID 62026502
(E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid
CID 10958898
6-(2-hydroxyphenyl)sulfanyl-5-nitro-1,3-dihydroindol-2-one
CID 62026119
2-(4-nitro-3-propoxyphenyl)sulfanylphenol
CID 63675859
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol?
The IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol (CID 83004088) is 2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol.
What is the SMILES notation for 2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol?
The canonical SMILES for 2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol is COc1cc(Sc2ccccc2O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol?
The InChIKey is VRDQPAIYZJMYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-19-11-7-9(15(17)18)14(8-12(11)20-2)21-13-6-4-3-5-10(13)16/h3-8,16H,1-2H3.
What are the key properties of 2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol?
2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol has a molecular weight of 307.33 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol is sourced from PubChem (CID 83004088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).