[1,3]dithiolo[4,5-b]quinoxaline-2-thione

C9H4N2S3 — CID 7159

IUPAC[1,3]dithiolo[4,5-b]quinoxaline-2-thione
SMILESS=c1sc2nc3ccccc3nc2s1
InChIInChI=1S/C9H4N2S3/c12-9-13-7-8(14-9)11-6-4-2-1-3-5(6)10-7/h1-4H
InChIKeyILERPRJWJPJZDN-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.64
Rot. Bonds

About [1,3]dithiolo[4,5-b]quinoxaline-2-thione

[1,3]dithiolo[4,5-b]quinoxaline-2-thione (PubChem CID 7159) has the molecular formula C9H4N2S3 and a molecular weight of 236.35 g/mol. Its IUPAC name is [1,3]dithiolo[4,5-b]quinoxaline-2-thione.

Molecular Properties

Compound Name[1,3]dithiolo[4,5-b]quinoxaline-2-thione
PubChem CID7159
Molecular FormulaC9H4N2S3
Molecular Weight236.35 g/mol
Exact Mass235.95
IUPAC Name[1,3]dithiolo[4,5-b]quinoxaline-2-thione
SMILESS=c1sc2nc3ccccc3nc2s1
InChIInChI=1S/C9H4N2S3/c12-9-13-7-8(14-9)11-6-4-2-1-3-5(6)10-7/h1-4H
InChIKeyILERPRJWJPJZDN-UHFFFAOYSA-N
XLogP3.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,3]dithiolo[4,5-b]quinoxaline-2-thione?
The IUPAC name of [1,3]dithiolo[4,5-b]quinoxaline-2-thione (CID 7159) is [1,3]dithiolo[4,5-b]quinoxaline-2-thione.
What is the SMILES notation for [1,3]dithiolo[4,5-b]quinoxaline-2-thione?
The canonical SMILES for [1,3]dithiolo[4,5-b]quinoxaline-2-thione is S=c1sc2nc3ccccc3nc2s1.
What is the InChIKey of [1,3]dithiolo[4,5-b]quinoxaline-2-thione?
The InChIKey is ILERPRJWJPJZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2S3/c12-9-13-7-8(14-9)11-6-4-2-1-3-5(6)10-7/h1-4H.
What are the key properties of [1,3]dithiolo[4,5-b]quinoxaline-2-thione?
[1,3]dithiolo[4,5-b]quinoxaline-2-thione has a molecular weight of 236.35 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3]dithiolo[4,5-b]quinoxaline-2-thione is sourced from PubChem (CID 7159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).