2-methoxy-4-methylsulfanyl-1-nitrobenzene

C8H9NO3S — CID 86688022

IUPAC2-methoxy-4-methylsulfanyl-1-nitrobenzene
SMILESCOc1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H9NO3S/c1-12-8-5-6(13-2)3-4-7(8)9(10)11/h3-5H,1-2H3
InChIKeyMFJDNQWUCNGTSE-UHFFFAOYSA-N
MW199.23 g/mol
LogP2.33
Rot. Bonds3

About 2-methoxy-4-methylsulfanyl-1-nitrobenzene

2-methoxy-4-methylsulfanyl-1-nitrobenzene (PubChem CID 86688022) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-methoxy-4-methylsulfanyl-1-nitrobenzene.

Molecular Properties

Compound Name2-methoxy-4-methylsulfanyl-1-nitrobenzene
PubChem CID86688022
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name2-methoxy-4-methylsulfanyl-1-nitrobenzene
SMILESCOc1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H9NO3S/c1-12-8-5-6(13-2)3-4-7(8)9(10)11/h3-5H,1-2H3
InChIKeyMFJDNQWUCNGTSE-UHFFFAOYSA-N
XLogP2.33
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 52.33
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methylsulfanyl-1-nitrobenzene?
The IUPAC name of 2-methoxy-4-methylsulfanyl-1-nitrobenzene (CID 86688022) is 2-methoxy-4-methylsulfanyl-1-nitrobenzene.
What is the SMILES notation for 2-methoxy-4-methylsulfanyl-1-nitrobenzene?
The canonical SMILES for 2-methoxy-4-methylsulfanyl-1-nitrobenzene is COc1cc(SC)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-4-methylsulfanyl-1-nitrobenzene?
The InChIKey is MFJDNQWUCNGTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-12-8-5-6(13-2)3-4-7(8)9(10)11/h3-5H,1-2H3.
What are the key properties of 2-methoxy-4-methylsulfanyl-1-nitrobenzene?
2-methoxy-4-methylsulfanyl-1-nitrobenzene has a molecular weight of 199.23 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methylsulfanyl-1-nitrobenzene is sourced from PubChem (CID 86688022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).