sodium 4-methoxy-2-nitrobenzenethiol

C7H7NNaO3S+ — CID 23676641

IUPACsodium 4-methoxy-2-nitrobenzenethiol
SMILESCOc1ccc(S)c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C7H7NO3S.Na/c1-11-5-2-3-7(12)6(4-5)8(9)10;/h2-4,12H,1H3;/q;+1
InChIKeyBSJFJGDMFBIMBD-UHFFFAOYSA-N
MW208.19 g/mol
LogP-1.10
Rot. Bonds2

About sodium 4-methoxy-2-nitrobenzenethiol

sodium 4-methoxy-2-nitrobenzenethiol (PubChem CID 23676641) has the molecular formula C7H7NNaO3S+ and a molecular weight of 208.19 g/mol. Its IUPAC name is sodium 4-methoxy-2-nitrobenzenethiol.

Molecular Properties

Compound Namesodium 4-methoxy-2-nitrobenzenethiol
PubChem CID23676641
Molecular FormulaC7H7NNaO3S+
Molecular Weight208.19 g/mol
Exact Mass208.00
IUPAC Namesodium 4-methoxy-2-nitrobenzenethiol
SMILESCOc1ccc(S)c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C7H7NO3S.Na/c1-11-5-2-3-7(12)6(4-5)8(9)10;/h2-4,12H,1H3;/q;+1
InChIKeyBSJFJGDMFBIMBD-UHFFFAOYSA-N
XLogP-1.10
TPSA52.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 5-1.10
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-isocyano-4-methoxy-2-nitrobenzene
CID 11788603
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
ethane;5-methoxy-2-nitrophenol
CID 143133372
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
5-methoxy-N,N-dimethyl-2-nitroaniline
CID 19827456
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
4-methoxy-2-nitro-1-(sulfonylamino)benzene
CID 174785505
N-(2,3-dichloro-6-sulfanylphenyl)-N-(4-methoxy-2-nitrophenyl)formamide
CID 10067923

Frequently Asked Questions

What is the IUPAC name of sodium 4-methoxy-2-nitrobenzenethiol?
The IUPAC name of sodium 4-methoxy-2-nitrobenzenethiol (CID 23676641) is sodium 4-methoxy-2-nitrobenzenethiol.
What is the SMILES notation for sodium 4-methoxy-2-nitrobenzenethiol?
The canonical SMILES for sodium 4-methoxy-2-nitrobenzenethiol is COc1ccc(S)c([N+](=O)[O-])c1.[Na+].
What is the InChIKey of sodium 4-methoxy-2-nitrobenzenethiol?
The InChIKey is BSJFJGDMFBIMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S.Na/c1-11-5-2-3-7(12)6(4-5)8(9)10;/h2-4,12H,1H3;/q;+1.
What are the key properties of sodium 4-methoxy-2-nitrobenzenethiol?
sodium 4-methoxy-2-nitrobenzenethiol has a molecular weight of 208.19 g/mol, XLogP of -1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methoxy-2-nitrobenzenethiol is sourced from PubChem (CID 23676641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).