benzene-1,4-dithiolate

C6H4S2-2 — CID 6950840

IUPACbenzene-1,4-dithiolate
SMILES[S-]c1ccc([S-])cc1
InChIInChI=1S/C6H6S2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H/p-2
InChIKeyWYLQRHZSKIDFEP-UHFFFAOYSA-L
MW140.23 g/mol
LogP1.50
Rot. Bonds

About benzene-1,4-dithiolate

benzene-1,4-dithiolate (PubChem CID 6950840) has the molecular formula C6H4S2-2 and a molecular weight of 140.23 g/mol. Its IUPAC name is benzene-1,4-dithiolate.

Molecular Properties

Compound Namebenzene-1,4-dithiolate
PubChem CID6950840
Molecular FormulaC6H4S2-2
Molecular Weight140.23 g/mol
Exact Mass139.98
IUPAC Namebenzene-1,4-dithiolate
SMILES[S-]c1ccc([S-])cc1
InChIInChI=1S/C6H6S2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H/p-2
InChIKeyWYLQRHZSKIDFEP-UHFFFAOYSA-L
XLogP1.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,4-dithiolate?
The IUPAC name of benzene-1,4-dithiolate (CID 6950840) is benzene-1,4-dithiolate.
What is the SMILES notation for benzene-1,4-dithiolate?
The canonical SMILES for benzene-1,4-dithiolate is [S-]c1ccc([S-])cc1.
What is the InChIKey of benzene-1,4-dithiolate?
The InChIKey is WYLQRHZSKIDFEP-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H6S2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H/p-2.
What are the key properties of benzene-1,4-dithiolate?
benzene-1,4-dithiolate has a molecular weight of 140.23 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-dithiolate is sourced from PubChem (CID 6950840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).