zinc bis(2-hydroxy-4-methylsulfanylbutanoate)

C10H18O6S2Zn — CID 10428815

IUPACzinc bis(2-hydroxy-4-methylsulfanylbutanoate)
SMILESCSCCC(O)C(=O)[O-].CSCCC(O)C(=O)[O-].[Zn+2]
InChIInChI=1S/2C5H10O3S.Zn/c2*1-9-3-2-4(6)5(7)8;/h2*4,6H,2-3H2,1H3,(H,7,8);/q;;+2/p-2
InChIKeyZMERMKJXNZSMBU-UHFFFAOYSA-L
MW363.77 g/mol
LogP-2.30
Rot. Bonds8

About zinc bis(2-hydroxy-4-methylsulfanylbutanoate)

zinc bis(2-hydroxy-4-methylsulfanylbutanoate) (PubChem CID 10428815) has the molecular formula C10H18O6S2Zn and a molecular weight of 363.77 g/mol. Its IUPAC name is zinc bis(2-hydroxy-4-methylsulfanylbutanoate).

Molecular Properties

Compound Namezinc bis(2-hydroxy-4-methylsulfanylbutanoate)
PubChem CID10428815
Molecular FormulaC10H18O6S2Zn
Molecular Weight363.77 g/mol
Exact Mass361.98
IUPAC Namezinc bis(2-hydroxy-4-methylsulfanylbutanoate)
SMILESCSCCC(O)C(=O)[O-].CSCCC(O)C(=O)[O-].[Zn+2]
InChIInChI=1S/2C5H10O3S.Zn/c2*1-9-3-2-4(6)5(7)8;/h2*4,6H,2-3H2,1H3,(H,7,8);/q;;+2/p-2
InChIKeyZMERMKJXNZSMBU-UHFFFAOYSA-L
XLogP-2.30
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.77
LogP ≤ 5-2.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc bis(2-hydroxy-4-methylsulfanylbutanoate)?
The IUPAC name of zinc bis(2-hydroxy-4-methylsulfanylbutanoate) (CID 10428815) is zinc bis(2-hydroxy-4-methylsulfanylbutanoate).
What is the SMILES notation for zinc bis(2-hydroxy-4-methylsulfanylbutanoate)?
The canonical SMILES for zinc bis(2-hydroxy-4-methylsulfanylbutanoate) is CSCCC(O)C(=O)[O-].CSCCC(O)C(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(2-hydroxy-4-methylsulfanylbutanoate)?
The InChIKey is ZMERMKJXNZSMBU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H10O3S.Zn/c2*1-9-3-2-4(6)5(7)8;/h2*4,6H,2-3H2,1H3,(H,7,8);/q;;+2/p-2.
What are the key properties of zinc bis(2-hydroxy-4-methylsulfanylbutanoate)?
zinc bis(2-hydroxy-4-methylsulfanylbutanoate) has a molecular weight of 363.77 g/mol, XLogP of -2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-hydroxy-4-methylsulfanylbutanoate) is sourced from PubChem (CID 10428815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).