zinc bis(butane-2-sulfinate)

C8H18O4S2Zn — CID 88826639

IUPACzinc bis(butane-2-sulfinate)
SMILESCCC(C)S(=O)[O-].CCC(C)S(=O)[O-].[Zn+2]
InChIInChI=1S/2C4H10O2S.Zn/c2*1-3-4(2)7(5)6;/h2*4H,3H2,1-2H3,(H,5,6);/q;;+2/p-2
InChIKeyQHQQNLYXYJLBKM-UHFFFAOYSA-L
MW307.75 g/mol
LogP1.33
Rot. Bonds4

About zinc bis(butane-2-sulfinate)

zinc bis(butane-2-sulfinate) (PubChem CID 88826639) has the molecular formula C8H18O4S2Zn and a molecular weight of 307.75 g/mol. Its IUPAC name is zinc bis(butane-2-sulfinate).

Molecular Properties

Compound Namezinc bis(butane-2-sulfinate)
PubChem CID88826639
Molecular FormulaC8H18O4S2Zn
Molecular Weight307.75 g/mol
Exact Mass305.99
IUPAC Namezinc bis(butane-2-sulfinate)
SMILESCCC(C)S(=O)[O-].CCC(C)S(=O)[O-].[Zn+2]
InChIInChI=1S/2C4H10O2S.Zn/c2*1-3-4(2)7(5)6;/h2*4H,3H2,1-2H3,(H,5,6);/q;;+2/p-2
InChIKeyQHQQNLYXYJLBKM-UHFFFAOYSA-L
XLogP1.33
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptane-2-sulfinate
CID 57081380
butane-2-sulfinic acid
CID 12672761
(2S)-2-tert-butylsulfinylbutane
CID 89078244
6-(chloromethyl)-4,7-dimethylnonane-2-sulfinate
CID 89133296
propane sulfite
CID 21270602
nonane-3,7-disulfinate
CID 57226459
2-(sulfinatoamino)butane
CID 22272905
1-ethoxyethanesulfinate
CID 174315970
4-chlorohexane-3-sulfinate
CID 174681835
1-[hydroxy(oxo)phosphaniumyl]oxypropane-2-sulfinate
CID 174516434
hex-3-yne-2-sulfinate
CID 91139894
pentan-3-yl sulfite
CID 57040863

Frequently Asked Questions

What is the IUPAC name of zinc bis(butane-2-sulfinate)?
The IUPAC name of zinc bis(butane-2-sulfinate) (CID 88826639) is zinc bis(butane-2-sulfinate).
What is the SMILES notation for zinc bis(butane-2-sulfinate)?
The canonical SMILES for zinc bis(butane-2-sulfinate) is CCC(C)S(=O)[O-].CCC(C)S(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(butane-2-sulfinate)?
The InChIKey is QHQQNLYXYJLBKM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H10O2S.Zn/c2*1-3-4(2)7(5)6;/h2*4H,3H2,1-2H3,(H,5,6);/q;;+2/p-2.
What are the key properties of zinc bis(butane-2-sulfinate)?
zinc bis(butane-2-sulfinate) has a molecular weight of 307.75 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(butane-2-sulfinate) is sourced from PubChem (CID 88826639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).