2-methyl-1-methylsulfanyl-4-nitrobenzene

C8H9NO2S — CID 18740928

IUPAC2-methyl-1-methylsulfanyl-4-nitrobenzene
SMILESCSc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C8H9NO2S/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3
InChIKeyAORBFEJXQFEZLF-UHFFFAOYSA-N
MW183.23 g/mol
LogP2.63
Rot. Bonds2

About 2-methyl-1-methylsulfanyl-4-nitrobenzene

2-methyl-1-methylsulfanyl-4-nitrobenzene (PubChem CID 18740928) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 2-methyl-1-methylsulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name2-methyl-1-methylsulfanyl-4-nitrobenzene
PubChem CID18740928
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name2-methyl-1-methylsulfanyl-4-nitrobenzene
SMILESCSc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C8H9NO2S/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3
InChIKeyAORBFEJXQFEZLF-UHFFFAOYSA-N
XLogP2.63
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-1-methylsulfanyl-4-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfanyl-4-nitrobenzene?
The IUPAC name of 2-methyl-1-methylsulfanyl-4-nitrobenzene (CID 18740928) is 2-methyl-1-methylsulfanyl-4-nitrobenzene.
What is the SMILES notation for 2-methyl-1-methylsulfanyl-4-nitrobenzene?
The canonical SMILES for 2-methyl-1-methylsulfanyl-4-nitrobenzene is CSc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 2-methyl-1-methylsulfanyl-4-nitrobenzene?
The InChIKey is AORBFEJXQFEZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3.
What are the key properties of 2-methyl-1-methylsulfanyl-4-nitrobenzene?
2-methyl-1-methylsulfanyl-4-nitrobenzene has a molecular weight of 183.23 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfanyl-4-nitrobenzene is sourced from PubChem (CID 18740928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).