5-methoxy-2,4-dinitrobenzenethiol

C7H6N2O5S — CID 101493596

IUPAC5-methoxy-2,4-dinitrobenzenethiol
SMILESCOc1cc(S)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O5S/c1-14-6-3-7(15)5(9(12)13)2-4(6)8(10)11/h2-3,15H,1H3
InChIKeyCKQJLKOPYBHKHQ-UHFFFAOYSA-N
MW230.20 g/mol
LogP1.80
Rot. Bonds3

About 5-methoxy-2,4-dinitrobenzenethiol

5-methoxy-2,4-dinitrobenzenethiol (PubChem CID 101493596) has the molecular formula C7H6N2O5S and a molecular weight of 230.20 g/mol. Its IUPAC name is 5-methoxy-2,4-dinitrobenzenethiol.

Molecular Properties

Compound Name5-methoxy-2,4-dinitrobenzenethiol
PubChem CID101493596
Molecular FormulaC7H6N2O5S
Molecular Weight230.20 g/mol
Exact Mass230.00
IUPAC Name5-methoxy-2,4-dinitrobenzenethiol
SMILESCOc1cc(S)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O5S/c1-14-6-3-7(15)5(9(12)13)2-4(6)8(10)11/h2-3,15H,1H3
InChIKeyCKQJLKOPYBHKHQ-UHFFFAOYSA-N
XLogP1.80
TPSA95.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 51.80
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxy-5-nitro-4-sulfanylbenzoate
CID 18670273
1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene
CID 23423952
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
5-methyl-2,4-dinitrobenzenethiol
CID 58962383
4-isocyano-1-methoxy-2-nitrobenzene
CID 55275345
5-amino-2,4-dinitrobenzenethiol
CID 88541379
1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
CID 122235323
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
sodium 4-methoxy-2-nitrobenzenethiol
CID 23676641
1-ethenyl-2,5-dimethoxy-4-nitrobenzene
CID 54152856
5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 752226

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,4-dinitrobenzenethiol?
The IUPAC name of 5-methoxy-2,4-dinitrobenzenethiol (CID 101493596) is 5-methoxy-2,4-dinitrobenzenethiol.
What is the SMILES notation for 5-methoxy-2,4-dinitrobenzenethiol?
The canonical SMILES for 5-methoxy-2,4-dinitrobenzenethiol is COc1cc(S)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 5-methoxy-2,4-dinitrobenzenethiol?
The InChIKey is CKQJLKOPYBHKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O5S/c1-14-6-3-7(15)5(9(12)13)2-4(6)8(10)11/h2-3,15H,1H3.
What are the key properties of 5-methoxy-2,4-dinitrobenzenethiol?
5-methoxy-2,4-dinitrobenzenethiol has a molecular weight of 230.20 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,4-dinitrobenzenethiol is sourced from PubChem (CID 101493596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).