1,8-naphthyridine-3,6-dithiol

C8H6N2S2 — CID 175577411

IUPAC1,8-naphthyridine-3,6-dithiol
SMILESSc1cnc2ncc(S)cc2c1
InChIInChI=1S/C8H6N2S2/c11-6-1-5-2-7(12)4-10-8(5)9-3-6/h1-4,11-12H
InChIKeyZKQKHYIBUCZOFC-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.21
Rot. Bonds

About 1,8-naphthyridine-3,6-dithiol

1,8-naphthyridine-3,6-dithiol (PubChem CID 175577411) has the molecular formula C8H6N2S2 and a molecular weight of 194.28 g/mol. Its IUPAC name is 1,8-naphthyridine-3,6-dithiol.

Molecular Properties

Compound Name1,8-naphthyridine-3,6-dithiol
PubChem CID175577411
Molecular FormulaC8H6N2S2
Molecular Weight194.28 g/mol
Exact Mass194.00
IUPAC Name1,8-naphthyridine-3,6-dithiol
SMILESSc1cnc2ncc(S)cc2c1
InChIInChI=1S/C8H6N2S2/c11-6-1-5-2-7(12)4-10-8(5)9-3-6/h1-4,11-12H
InChIKeyZKQKHYIBUCZOFC-UHFFFAOYSA-N
XLogP2.21
TPSA25.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-naphthyridine-3,6-dithiol?
The IUPAC name of 1,8-naphthyridine-3,6-dithiol (CID 175577411) is 1,8-naphthyridine-3,6-dithiol.
What is the SMILES notation for 1,8-naphthyridine-3,6-dithiol?
The canonical SMILES for 1,8-naphthyridine-3,6-dithiol is Sc1cnc2ncc(S)cc2c1.
What is the InChIKey of 1,8-naphthyridine-3,6-dithiol?
The InChIKey is ZKQKHYIBUCZOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2S2/c11-6-1-5-2-7(12)4-10-8(5)9-3-6/h1-4,11-12H.
What are the key properties of 1,8-naphthyridine-3,6-dithiol?
1,8-naphthyridine-3,6-dithiol has a molecular weight of 194.28 g/mol, XLogP of 2.21, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-naphthyridine-3,6-dithiol is sourced from PubChem (CID 175577411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).