bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane

C10H24HgN2O4S3 — CID 173462825

IUPACbis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane
SMILESCC(C)(S)[C@H](N)C(=O)O.CC(C)(S)[C@H](N)C(=O)O.S.[Hg]
InChIInChI=1S/2C5H11NO2S.Hg.H2S/c2*1-5(2,9)3(6)4(7)8;;/h2*3,9H,6H2,1-2H3,(H,7,8);;1H2/t2*3-;;/m11../s1
InChIKeyFBBJJGLYMQZCFN-DPTSZDFASA-N
MW533.10 g/mol
LogP0.32
Rot. Bonds4

About bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane

bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane (PubChem CID 173462825) has the molecular formula C10H24HgN2O4S3 and a molecular weight of 533.10 g/mol. Its IUPAC name is bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane.

Molecular Properties

Compound Namebis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane
PubChem CID173462825
Molecular FormulaC10H24HgN2O4S3
Molecular Weight533.10 g/mol
Exact Mass534.06
IUPAC Namebis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane
SMILESCC(C)(S)[C@H](N)C(=O)O.CC(C)(S)[C@H](N)C(=O)O.S.[Hg]
InChIInChI=1S/2C5H11NO2S.Hg.H2S/c2*1-5(2,9)3(6)4(7)8;;/h2*3,9H,6H2,1-2H3,(H,7,8);;1H2/t2*3-;;/m11../s1
InChIKeyFBBJJGLYMQZCFN-DPTSZDFASA-N
XLogP0.32
TPSA126.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.10
LogP ≤ 50.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane
CID 173050737
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;manganese
CID 175737812
(2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid
CID 25240785
(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane
CID 88623637
(2R)-2-(deuterioamino)-3-methyl-3-sulfanylbutanoic acid
CID 20593829
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
CID 131699260
(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid
CID 87642658
trisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate
CID 173103869
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione
CID 91622674
(2S)-2-amino-3,3-dihydroxybutanoic acid
CID 144692818
(2R)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 175691591
(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;dec-1-ene
CID 87392704

Frequently Asked Questions

What is the IUPAC name of bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane?
The IUPAC name of bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane (CID 173462825) is bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane.
What is the SMILES notation for bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane?
The canonical SMILES for bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane is CC(C)(S)[C@H](N)C(=O)O.CC(C)(S)[C@H](N)C(=O)O.S.[Hg].
What is the InChIKey of bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane?
The InChIKey is FBBJJGLYMQZCFN-DPTSZDFASA-N. The full InChI is InChI=1S/2C5H11NO2S.Hg.H2S/c2*1-5(2,9)3(6)4(7)8;;/h2*3,9H,6H2,1-2H3,(H,7,8);;1H2/t2*3-;;/m11../s1.
What are the key properties of bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane?
bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane has a molecular weight of 533.10 g/mol, XLogP of 0.32, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane is sourced from PubChem (CID 173462825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).