2-methoxybenzene-1,4-dithiol

C7H8OS2 — CID 91874397

IUPAC2-methoxybenzene-1,4-dithiol
SMILESCOc1cc(S)ccc1S
InChIInChI=1S/C7H8OS2/c1-8-6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3
InChIKeyFZQMAACDZZCPEN-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.27
Rot. Bonds1

About 2-methoxybenzene-1,4-dithiol

2-methoxybenzene-1,4-dithiol (PubChem CID 91874397) has the molecular formula C7H8OS2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2-methoxybenzene-1,4-dithiol.

Molecular Properties

Compound Name2-methoxybenzene-1,4-dithiol
PubChem CID91874397
Molecular FormulaC7H8OS2
Molecular Weight172.27 g/mol
Exact Mass172.00
IUPAC Name2-methoxybenzene-1,4-dithiol
SMILESCOc1cc(S)ccc1S
InChIInChI=1S/C7H8OS2/c1-8-6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3
InChIKeyFZQMAACDZZCPEN-UHFFFAOYSA-N
XLogP2.27
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-methoxybenzene-1,4-dithiol?
The IUPAC name of 2-methoxybenzene-1,4-dithiol (CID 91874397) is 2-methoxybenzene-1,4-dithiol.
What is the SMILES notation for 2-methoxybenzene-1,4-dithiol?
The canonical SMILES for 2-methoxybenzene-1,4-dithiol is COc1cc(S)ccc1S.
What is the InChIKey of 2-methoxybenzene-1,4-dithiol?
The InChIKey is FZQMAACDZZCPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS2/c1-8-6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3.
What are the key properties of 2-methoxybenzene-1,4-dithiol?
2-methoxybenzene-1,4-dithiol has a molecular weight of 172.27 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybenzene-1,4-dithiol is sourced from PubChem (CID 91874397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).