antimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate)

C18H33O6S3Sb — CID 159720843

IUPACantimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate)
SMILESCC(C)(C)C(S)C(=O)[O-].CC(C)(C)C(S)C(=O)[O-].CC(C)(C)C(S)C(=O)[O-].[Sb+3]
InChIInChI=1S/3C6H12O2S.Sb/c3*1-6(2,3)4(9)5(7)8;/h3*4,9H,1-3H3,(H,7,8);/q;;;+3/p-3
InChIKeyNAAAPARLWZHRET-UHFFFAOYSA-K
MW563.42 g/mol
LogP-0.14
Rot. Bonds3

About antimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate)

antimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate) (PubChem CID 159720843) has the molecular formula C18H33O6S3Sb and a molecular weight of 563.42 g/mol. Its IUPAC name is antimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate).

Molecular Properties

Compound Nameantimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate)
PubChem CID159720843
Molecular FormulaC18H33O6S3Sb
Molecular Weight563.42 g/mol
Exact Mass562.05
IUPAC Nameantimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate)
SMILESCC(C)(C)C(S)C(=O)[O-].CC(C)(C)C(S)C(=O)[O-].CC(C)(C)C(S)C(=O)[O-].[Sb+3]
InChIInChI=1S/3C6H12O2S.Sb/c3*1-6(2,3)4(9)5(7)8;/h3*4,9H,1-3H3,(H,7,8);/q;;;+3/p-3
InChIKeyNAAAPARLWZHRET-UHFFFAOYSA-K
XLogP-0.14
TPSA120.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.42
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

antimony(3+);tris(2-sulfanylpropanoate)
CID 23452047
(2R)-2-sulfanylpropanoate
CID 7057984
2,3,3-trimethylbutanoate
CID 18945621
methane;2-sulfanylpropanoate
CID 158507448
(2S,3R)-2,3-bis(sulfanyl)butanedioate
CID 11865476
bis(antimony(3+));tris(2-sulfanylbutanedioate)
CID 159340328
dipotassium;2-bromo-3,3-dimethylbutanoate;iodide
CID 173041682
3,3-dimethyl-N-propyl-2-sulfanylbutanamide
CID 143641927
4-amino-3,3-dimethyl-2-sulfanylbutanoic acid
CID 154153268
(2S)-2-methoxycarbonyl-3,3-dimethylbutanoate
CID 71347352
aluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate
CID 173033967
azanium 2-hydroxy-2-sulfanylpropanoate
CID 141036862

Frequently Asked Questions

What is the IUPAC name of antimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate)?
The IUPAC name of antimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate) (CID 159720843) is antimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate).
What is the SMILES notation for antimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate)?
The canonical SMILES for antimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate) is CC(C)(C)C(S)C(=O)[O-].CC(C)(C)C(S)C(=O)[O-].CC(C)(C)C(S)C(=O)[O-].[Sb+3].
What is the InChIKey of antimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate)?
The InChIKey is NAAAPARLWZHRET-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H12O2S.Sb/c3*1-6(2,3)4(9)5(7)8;/h3*4,9H,1-3H3,(H,7,8);/q;;;+3/p-3.
What are the key properties of antimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate)?
antimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate) has a molecular weight of 563.42 g/mol, XLogP of -0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for antimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate) is sourced from PubChem (CID 159720843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).