carbonodithioic S,S-acid;5,8-dimethylquinoxaline

C11H12N2OS2 — CID 88932901

IUPACcarbonodithioic S,S-acid;5,8-dimethylquinoxaline
SMILESCc1ccc(C)c2nccnc12.O=C(S)S
InChIInChI=1S/C10H10N2.CH2OS2/c1-7-3-4-8(2)10-9(7)11-5-6-12-10;2-1(3)4/h3-6H,1-2H3;(H2,2,3,4)
InChIKeyMHCZHVWOOCGUIY-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.21
Rot. Bonds

About carbonodithioic S,S-acid;5,8-dimethylquinoxaline

carbonodithioic S,S-acid;5,8-dimethylquinoxaline (PubChem CID 88932901) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is carbonodithioic S,S-acid;5,8-dimethylquinoxaline.

Molecular Properties

Compound Namecarbonodithioic S,S-acid;5,8-dimethylquinoxaline
PubChem CID88932901
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Namecarbonodithioic S,S-acid;5,8-dimethylquinoxaline
SMILESCc1ccc(C)c2nccnc12.O=C(S)S
InChIInChI=1S/C10H10N2.CH2OS2/c1-7-3-4-8(2)10-9(7)11-5-6-12-10;2-1(3)4/h3-6H,1-2H3;(H2,2,3,4)
InChIKeyMHCZHVWOOCGUIY-UHFFFAOYSA-N
XLogP3.21
TPSA42.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbonodithioic S,S-acid;5,8-dimethylquinoxaline?
The IUPAC name of carbonodithioic S,S-acid;5,8-dimethylquinoxaline (CID 88932901) is carbonodithioic S,S-acid;5,8-dimethylquinoxaline.
What is the SMILES notation for carbonodithioic S,S-acid;5,8-dimethylquinoxaline?
The canonical SMILES for carbonodithioic S,S-acid;5,8-dimethylquinoxaline is Cc1ccc(C)c2nccnc12.O=C(S)S.
What is the InChIKey of carbonodithioic S,S-acid;5,8-dimethylquinoxaline?
The InChIKey is MHCZHVWOOCGUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2.CH2OS2/c1-7-3-4-8(2)10-9(7)11-5-6-12-10;2-1(3)4/h3-6H,1-2H3;(H2,2,3,4).
What are the key properties of carbonodithioic S,S-acid;5,8-dimethylquinoxaline?
carbonodithioic S,S-acid;5,8-dimethylquinoxaline has a molecular weight of 252.36 g/mol, XLogP of 3.21, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonodithioic S,S-acid;5,8-dimethylquinoxaline is sourced from PubChem (CID 88932901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).