4,7-dimethoxy-1,2,3-benzotrithiole

C8H8O2S3 — CID 14939760

IUPAC4,7-dimethoxy-1,2,3-benzotrithiole
SMILESCOc1ccc(OC)c2c1SSS2
InChIInChI=1S/C8H8O2S3/c1-9-5-3-4-6(10-2)8-7(5)11-13-12-8/h3-4H,1-2H3
InChIKeyQHODZYJQOLGXIS-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.46
Rot. Bonds2

About 4,7-dimethoxy-1,2,3-benzotrithiole

4,7-dimethoxy-1,2,3-benzotrithiole (PubChem CID 14939760) has the molecular formula C8H8O2S3 and a molecular weight of 232.35 g/mol. Its IUPAC name is 4,7-dimethoxy-1,2,3-benzotrithiole.

Molecular Properties

Compound Name4,7-dimethoxy-1,2,3-benzotrithiole
PubChem CID14939760
Molecular FormulaC8H8O2S3
Molecular Weight232.35 g/mol
Exact Mass231.97
IUPAC Name4,7-dimethoxy-1,2,3-benzotrithiole
SMILESCOc1ccc(OC)c2c1SSS2
InChIInChI=1S/C8H8O2S3/c1-9-5-3-4-6(10-2)8-7(5)11-13-12-8/h3-4H,1-2H3
InChIKeyQHODZYJQOLGXIS-UHFFFAOYSA-N
XLogP3.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene
CID 139040001
2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,8-dimethoxy-[1,3]dithiolo[4,5-b][1,4]benzodithiine
CID 10672794
2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene
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2,3-diiodo-1,4-dimethoxybenzene
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5-(3-amino-4-methoxyphenyl)-2-methoxyaniline
CID 22646067
2,3,4-trimethoxyaniline
CID 15455622
CID 54341332
CID 54341332
4-methoxy-2,3-dimethylaniline
CID 11094809

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethoxy-1,2,3-benzotrithiole?
The IUPAC name of 4,7-dimethoxy-1,2,3-benzotrithiole (CID 14939760) is 4,7-dimethoxy-1,2,3-benzotrithiole.
What is the SMILES notation for 4,7-dimethoxy-1,2,3-benzotrithiole?
The canonical SMILES for 4,7-dimethoxy-1,2,3-benzotrithiole is COc1ccc(OC)c2c1SSS2.
What is the InChIKey of 4,7-dimethoxy-1,2,3-benzotrithiole?
The InChIKey is QHODZYJQOLGXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S3/c1-9-5-3-4-6(10-2)8-7(5)11-13-12-8/h3-4H,1-2H3.
What are the key properties of 4,7-dimethoxy-1,2,3-benzotrithiole?
4,7-dimethoxy-1,2,3-benzotrithiole has a molecular weight of 232.35 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethoxy-1,2,3-benzotrithiole is sourced from PubChem (CID 14939760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).