4-methylsulfanylsulfinylcinnoline

C9H8N2OS2 — CID 135060043

IUPAC4-methylsulfanylsulfinylcinnoline
SMILESCSS(=O)c1cnnc2ccccc12
InChIInChI=1S/C9H8N2OS2/c1-13-14(12)9-6-10-11-8-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeyNWCQHFNNGWRFMX-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.02
Rot. Bonds2

About 4-methylsulfanylsulfinylcinnoline

4-methylsulfanylsulfinylcinnoline (PubChem CID 135060043) has the molecular formula C9H8N2OS2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 4-methylsulfanylsulfinylcinnoline.

Molecular Properties

Compound Name4-methylsulfanylsulfinylcinnoline
PubChem CID135060043
Molecular FormulaC9H8N2OS2
Molecular Weight224.31 g/mol
Exact Mass224.01
IUPAC Name4-methylsulfanylsulfinylcinnoline
SMILESCSS(=O)c1cnnc2ccccc12
InChIInChI=1S/C9H8N2OS2/c1-13-14(12)9-6-10-11-8-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeyNWCQHFNNGWRFMX-UHFFFAOYSA-N
XLogP2.02
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 4-methylsulfanylsulfinylcinnoline 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 4-methylsulfanylsulfinylcinnoline?
The IUPAC name of 4-methylsulfanylsulfinylcinnoline (CID 135060043) is 4-methylsulfanylsulfinylcinnoline.
What is the SMILES notation for 4-methylsulfanylsulfinylcinnoline?
The canonical SMILES for 4-methylsulfanylsulfinylcinnoline is CSS(=O)c1cnnc2ccccc12.
What is the InChIKey of 4-methylsulfanylsulfinylcinnoline?
The InChIKey is NWCQHFNNGWRFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS2/c1-13-14(12)9-6-10-11-8-5-3-2-4-7(8)9/h2-6H,1H3.
What are the key properties of 4-methylsulfanylsulfinylcinnoline?
4-methylsulfanylsulfinylcinnoline has a molecular weight of 224.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylsulfinylcinnoline is sourced from PubChem (CID 135060043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).