benzene-1,4-dithiol

C6H6S2 — CID 4691729

IUPACbenzene-1,4-dithiol
SMILESSc1ccc(S)cc1
InChIInChI=1S/C6H6S2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
InChIKeyWYLQRHZSKIDFEP-UHFFFAOYSA-N
MW142.25 g/mol
LogP2.26
Rot. Bonds

About benzene-1,4-dithiol

benzene-1,4-dithiol (PubChem CID 4691729) has the molecular formula C6H6S2 and a molecular weight of 142.25 g/mol. Its IUPAC name is benzene-1,4-dithiol.

Molecular Properties

Compound Namebenzene-1,4-dithiol
PubChem CID4691729
Molecular FormulaC6H6S2
Molecular Weight142.25 g/mol
Exact Mass141.99
IUPAC Namebenzene-1,4-dithiol
SMILESSc1ccc(S)cc1
InChIInChI=1S/C6H6S2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
InChIKeyWYLQRHZSKIDFEP-UHFFFAOYSA-N
XLogP2.26
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.25
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 benzene-1,4-dithiol?
The IUPAC name of benzene-1,4-dithiol (CID 4691729) is benzene-1,4-dithiol.
What is the SMILES notation for benzene-1,4-dithiol?
The canonical SMILES for benzene-1,4-dithiol is Sc1ccc(S)cc1.
What is the InChIKey of benzene-1,4-dithiol?
The InChIKey is WYLQRHZSKIDFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H.
What are the key properties of benzene-1,4-dithiol?
benzene-1,4-dithiol has a molecular weight of 142.25 g/mol, XLogP of 2.26, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-dithiol is sourced from PubChem (CID 4691729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).