8-methoxy-4,4-dimethyl-6-nitro-5H-dithiolo[3,4-c]quinoline-1-thione

C13H12N2O3S3 — CID 3721289

IUPAC8-methoxy-4,4-dimethyl-6-nitro-5H-dithiolo[3,4-c]quinoline-1-thione
SMILESCOc1cc2c(c([N+](=O)[O-])c1)NC(C)(C)c1ssc(=S)c1-2
InChIInChI=1S/C13H12N2O3S3/c1-13(2)11-9(12(19)21-20-11)7-4-6(18-3)5-8(15(16)17)10(7)14-13/h4-5,14H,1-3H3
InChIKeyARAXLFHRAQYQRQ-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.78
Rot. Bonds2

About 8-methoxy-4,4-dimethyl-6-nitro-5H-dithiolo[3,4-c]quinoline-1-thione

8-methoxy-4,4-dimethyl-6-nitro-5H-dithiolo[3,4-c]quinoline-1-thione (PubChem CID 3721289) has the molecular formula C13H12N2O3S3 and a molecular weight of 340.45 g/mol. Its IUPAC name is 8-methoxy-4,4-dimethyl-6-nitro-5H-dithiolo[3,4-c]quinoline-1-thione.

Molecular Properties

Compound Name8-methoxy-4,4-dimethyl-6-nitro-5H-dithiolo[3,4-c]quinoline-1-thione
PubChem CID3721289
Molecular FormulaC13H12N2O3S3
Molecular Weight340.45 g/mol
Exact Mass340.00
IUPAC Name8-methoxy-4,4-dimethyl-6-nitro-5H-dithiolo[3,4-c]quinoline-1-thione
SMILESCOc1cc2c(c([N+](=O)[O-])c1)NC(C)(C)c1ssc(=S)c1-2
InChIInChI=1S/C13H12N2O3S3/c1-13(2)11-9(12(19)21-20-11)7-4-6(18-3)5-8(15(16)17)10(7)14-13/h4-5,14H,1-3H3
InChIKeyARAXLFHRAQYQRQ-UHFFFAOYSA-N
XLogP4.78
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 8-methoxy-4,4-dimethyl-6-nitro-5H-dithiolo[3,4-c]quinoline-1-thione 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 8-methoxy-4,4-dimethyl-6-nitro-5H-dithiolo[3,4-c]quinoline-1-thione?
The IUPAC name of 8-methoxy-4,4-dimethyl-6-nitro-5H-dithiolo[3,4-c]quinoline-1-thione (CID 3721289) is 8-methoxy-4,4-dimethyl-6-nitro-5H-dithiolo[3,4-c]quinoline-1-thione.
What is the SMILES notation for 8-methoxy-4,4-dimethyl-6-nitro-5H-dithiolo[3,4-c]quinoline-1-thione?
The canonical SMILES for 8-methoxy-4,4-dimethyl-6-nitro-5H-dithiolo[3,4-c]quinoline-1-thione is COc1cc2c(c([N+](=O)[O-])c1)NC(C)(C)c1ssc(=S)c1-2.
What is the InChIKey of 8-methoxy-4,4-dimethyl-6-nitro-5H-dithiolo[3,4-c]quinoline-1-thione?
The InChIKey is ARAXLFHRAQYQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S3/c1-13(2)11-9(12(19)21-20-11)7-4-6(18-3)5-8(15(16)17)10(7)14-13/h4-5,14H,1-3H3.
What are the key properties of 8-methoxy-4,4-dimethyl-6-nitro-5H-dithiolo[3,4-c]quinoline-1-thione?
8-methoxy-4,4-dimethyl-6-nitro-5H-dithiolo[3,4-c]quinoline-1-thione has a molecular weight of 340.45 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-4,4-dimethyl-6-nitro-5H-dithiolo[3,4-c]quinoline-1-thione is sourced from PubChem (CID 3721289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).