bismuth tris(2-(6-methylheptylsulfanyl)propanoate)

C33H63BiO6S3 — CID 158810509

IUPACbismuth tris(2-(6-methylheptylsulfanyl)propanoate)
SMILESCC(C)CCCCCSC(C)C(=O)[O-].CC(C)CCCCCSC(C)C(=O)[O-].CC(C)CCCCCSC(C)C(=O)[O-].[Bi+3]
InChIInChI=1S/3C11H22O2S.Bi/c3*1-9(2)7-5-4-6-8-14-10(3)11(12)13;/h3*9-10H,4-8H2,1-3H3,(H,12,13);/q;;;+3/p-3
InChIKeyIUPVSDXPFZKGHR-UHFFFAOYSA-K
MW861.04 g/mol
LogP5.84
Rot. Bonds24

About bismuth tris(2-(6-methylheptylsulfanyl)propanoate)

bismuth tris(2-(6-methylheptylsulfanyl)propanoate) (PubChem CID 158810509) has the molecular formula C33H63BiO6S3 and a molecular weight of 861.04 g/mol. Its IUPAC name is bismuth tris(2-(6-methylheptylsulfanyl)propanoate).

Molecular Properties

Compound Namebismuth tris(2-(6-methylheptylsulfanyl)propanoate)
PubChem CID158810509
Molecular FormulaC33H63BiO6S3
Molecular Weight861.04 g/mol
Exact Mass860.36
IUPAC Namebismuth tris(2-(6-methylheptylsulfanyl)propanoate)
SMILESCC(C)CCCCCSC(C)C(=O)[O-].CC(C)CCCCCSC(C)C(=O)[O-].CC(C)CCCCCSC(C)C(=O)[O-].[Bi+3]
InChIInChI=1S/3C11H22O2S.Bi/c3*1-9(2)7-5-4-6-8-14-10(3)11(12)13;/h3*9-10H,4-8H2,1-3H3,(H,12,13);/q;;;+3/p-3
InChIKeyIUPVSDXPFZKGHR-UHFFFAOYSA-K
XLogP5.84
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.04
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bismuth tris(2-(8-methylnonylsulfanyl)propanoate)
CID 159996734
tris(2-hydroxy-8-methylnonanoate);methyltin(3+)
CID 161250669
CID 160996174
CID 160996174
butyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate)
CID 173292998
bis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide
CID 23056139
sodium 13-methyltetradecanoate
CID 44515571
tetrakis(7-methyloctanoate);zirconium(4+)
CID 57346765
calcium bis(16-methylheptadecanoate)
CID 6453880
dimethyltin(2+);bis(8-methyl-2-sulfanylnonanoate)
CID 22483602
dibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate)
CID 22062378
bis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate)
CID 18508383
zinc bis(2,8-dimethyl-2-(6-methylheptylsulfanyl)nonanoate)
CID 19367360

Frequently Asked Questions

What is the IUPAC name of bismuth tris(2-(6-methylheptylsulfanyl)propanoate)?
The IUPAC name of bismuth tris(2-(6-methylheptylsulfanyl)propanoate) (CID 158810509) is bismuth tris(2-(6-methylheptylsulfanyl)propanoate).
What is the SMILES notation for bismuth tris(2-(6-methylheptylsulfanyl)propanoate)?
The canonical SMILES for bismuth tris(2-(6-methylheptylsulfanyl)propanoate) is CC(C)CCCCCSC(C)C(=O)[O-].CC(C)CCCCCSC(C)C(=O)[O-].CC(C)CCCCCSC(C)C(=O)[O-].[Bi+3].
What is the InChIKey of bismuth tris(2-(6-methylheptylsulfanyl)propanoate)?
The InChIKey is IUPVSDXPFZKGHR-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H22O2S.Bi/c3*1-9(2)7-5-4-6-8-14-10(3)11(12)13;/h3*9-10H,4-8H2,1-3H3,(H,12,13);/q;;;+3/p-3.
What are the key properties of bismuth tris(2-(6-methylheptylsulfanyl)propanoate)?
bismuth tris(2-(6-methylheptylsulfanyl)propanoate) has a molecular weight of 861.04 g/mol, XLogP of 5.84, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bismuth tris(2-(6-methylheptylsulfanyl)propanoate) is sourced from PubChem (CID 158810509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).