bismuth tris(2,6-dimethoxybenzenethiolate)

C24H27BiO6S3 — CID 15973660

IUPACbismuth tris(2,6-dimethoxybenzenethiolate)
SMILESCOc1cccc(OC)c1[S-].COc1cccc(OC)c1[S-].COc1cccc(OC)c1[S-].[Bi+3]
InChIInChI=1S/3C8H10O2S.Bi/c3*1-9-6-4-3-5-7(10-2)8(6)11;/h3*3-5,11H,1-2H3;/q;;;+3/p-3
InChIKeyHZXMSEAFOPOAOF-UHFFFAOYSA-K
MW716.66 g/mol
LogP4.45
Rot. Bonds6

About bismuth tris(2,6-dimethoxybenzenethiolate)

bismuth tris(2,6-dimethoxybenzenethiolate) (PubChem CID 15973660) has the molecular formula C24H27BiO6S3 and a molecular weight of 716.66 g/mol. Its IUPAC name is bismuth tris(2,6-dimethoxybenzenethiolate).

Molecular Properties

Compound Namebismuth tris(2,6-dimethoxybenzenethiolate)
PubChem CID15973660
Molecular FormulaC24H27BiO6S3
Molecular Weight716.66 g/mol
Exact Mass716.08
IUPAC Namebismuth tris(2,6-dimethoxybenzenethiolate)
SMILESCOc1cccc(OC)c1[S-].COc1cccc(OC)c1[S-].COc1cccc(OC)c1[S-].[Bi+3]
InChIInChI=1S/3C8H10O2S.Bi/c3*1-9-6-4-3-5-7(10-2)8(6)11;/h3*3-5,11H,1-2H3;/q;;;+3/p-3
InChIKeyHZXMSEAFOPOAOF-UHFFFAOYSA-K
XLogP4.45
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.66
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

azane;1,2-dimethoxybenzene
CID 174437926
1,2-dimethoxybenzene;dihydrochloride
CID 19834650
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 172854405
2,6-dimethoxyaniline;ethane
CID 145233133
tris(2-methoxyphenyl)alumane
CID 86051473
1,2-dimethoxybenzene;molecular nitrogen;hydrochloride
CID 173306958
CID 67570754
CID 67570754
(2-methoxy-6-oxoniophenyl)oxidanium
CID 3776334
1,3-dimethoxy-2-(tribromo-λ4-tellanyl)benzene
CID 177411564
1,3-dimethoxy-2-(methoxymethyl)benzene
CID 86183606
CID 102002675
CID 102002675

Frequently Asked Questions

What is the IUPAC name of bismuth tris(2,6-dimethoxybenzenethiolate)?
The IUPAC name of bismuth tris(2,6-dimethoxybenzenethiolate) (CID 15973660) is bismuth tris(2,6-dimethoxybenzenethiolate).
What is the SMILES notation for bismuth tris(2,6-dimethoxybenzenethiolate)?
The canonical SMILES for bismuth tris(2,6-dimethoxybenzenethiolate) is COc1cccc(OC)c1[S-].COc1cccc(OC)c1[S-].COc1cccc(OC)c1[S-].[Bi+3].
What is the InChIKey of bismuth tris(2,6-dimethoxybenzenethiolate)?
The InChIKey is HZXMSEAFOPOAOF-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H10O2S.Bi/c3*1-9-6-4-3-5-7(10-2)8(6)11;/h3*3-5,11H,1-2H3;/q;;;+3/p-3.
What are the key properties of bismuth tris(2,6-dimethoxybenzenethiolate)?
bismuth tris(2,6-dimethoxybenzenethiolate) has a molecular weight of 716.66 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bismuth tris(2,6-dimethoxybenzenethiolate) is sourced from PubChem (CID 15973660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).