2-methoxy-4-nitrobenzenethiol

C7H7NO3S — CID 22148741

IUPAC2-methoxy-4-nitrobenzenethiol
SMILESCOc1cc([N+](=O)[O-])ccc1S
InChIInChI=1S/C7H7NO3S/c1-11-6-4-5(8(9)10)2-3-7(6)12/h2-4,12H,1H3
InChIKeyMEJGHHKHYNUQKQ-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.89
Rot. Bonds2

About 2-methoxy-4-nitrobenzenethiol

2-methoxy-4-nitrobenzenethiol (PubChem CID 22148741) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 2-methoxy-4-nitrobenzenethiol.

Molecular Properties

Compound Name2-methoxy-4-nitrobenzenethiol
PubChem CID22148741
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name2-methoxy-4-nitrobenzenethiol
SMILESCOc1cc([N+](=O)[O-])ccc1S
InChIInChI=1S/C7H7NO3S/c1-11-6-4-5(8(9)10)2-3-7(6)12/h2-4,12H,1H3
InChIKeyMEJGHHKHYNUQKQ-UHFFFAOYSA-N
XLogP1.89
TPSA52.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.89
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

ethane;2-methoxy-4-nitrophenol
CID 91188946
2-amino-3-methoxy-5-nitrobenzenethiol
CID 71345154
2-methoxy-4-nitrobenzaldehyde
CID 2759599
2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene
CID 125486779
2-methoxy-4-nitrobenzenesulfinate
CID 67331652
2-methoxy-4-nitrobenzoate
CID 6995516
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
2-methoxy-4-nitrophenol;phosphoric acid
CID 174688966
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886341
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-nitrobenzenethiol?
The IUPAC name of 2-methoxy-4-nitrobenzenethiol (CID 22148741) is 2-methoxy-4-nitrobenzenethiol.
What is the SMILES notation for 2-methoxy-4-nitrobenzenethiol?
The canonical SMILES for 2-methoxy-4-nitrobenzenethiol is COc1cc([N+](=O)[O-])ccc1S.
What is the InChIKey of 2-methoxy-4-nitrobenzenethiol?
The InChIKey is MEJGHHKHYNUQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c1-11-6-4-5(8(9)10)2-3-7(6)12/h2-4,12H,1H3.
What are the key properties of 2-methoxy-4-nitrobenzenethiol?
2-methoxy-4-nitrobenzenethiol has a molecular weight of 185.20 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitrobenzenethiol is sourced from PubChem (CID 22148741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).