butane-2,3-dione;methylsulfonylsulfonylmethane

C6H12O6S2 — CID 158437729

IUPACbutane-2,3-dione;methylsulfonylsulfonylmethane
SMILESCC(=O)C(C)=O.CS(=O)(=O)S(C)(=O)=O
InChIInChI=1S/C4H6O2.C2H6O4S2/c1-3(5)4(2)6;1-7(3,4)8(2,5)6/h1-2H3;1-2H3
InChIKeyHCLAKJXPMIUQQT-UHFFFAOYSA-N
MW244.29 g/mol
LogP-0.85
Rot. Bonds2

About butane-2,3-dione;methylsulfonylsulfonylmethane

butane-2,3-dione;methylsulfonylsulfonylmethane (PubChem CID 158437729) has the molecular formula C6H12O6S2 and a molecular weight of 244.29 g/mol. Its IUPAC name is butane-2,3-dione;methylsulfonylsulfonylmethane.

Molecular Properties

Compound Namebutane-2,3-dione;methylsulfonylsulfonylmethane
PubChem CID158437729
Molecular FormulaC6H12O6S2
Molecular Weight244.29 g/mol
Exact Mass244.01
IUPAC Namebutane-2,3-dione;methylsulfonylsulfonylmethane
SMILESCC(=O)C(C)=O.CS(=O)(=O)S(C)(=O)=O
InChIInChI=1S/C4H6O2.C2H6O4S2/c1-3(5)4(2)6;1-7(3,4)8(2,5)6/h1-2H3;1-2H3
InChIKeyHCLAKJXPMIUQQT-UHFFFAOYSA-N
XLogP-0.85
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

methane;methylsulfonylmethane;propan-2-one
CID 169426360
lithium acetylazanide
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butane-2,3-dione;carbonic acid
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methanesulfonamide;propan-2-one
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1-methylsulfonylethanone;phosphane
CID 175070717
silver bis(propan-2-one)
CID 71340648
1-(trimethyl-λ4-sulfanyl)ethanone
CID 90739524
acetylazanide;methane;methylsulfonylazanide;methylsulfonylmethane;propan-2-one;bis(yttrium)
CID 161350936
acetamide;methanesulfonyl chloride
CID 158311793
methanesulfonic acid;methyl acetate
CID 172690689
3-(methylsulfonylmethyl)but-3-en-2-one
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acetic acid;sulfuric acid
CID 157312003

Frequently Asked Questions

What is the IUPAC name of butane-2,3-dione;methylsulfonylsulfonylmethane?
The IUPAC name of butane-2,3-dione;methylsulfonylsulfonylmethane (CID 158437729) is butane-2,3-dione;methylsulfonylsulfonylmethane.
What is the SMILES notation for butane-2,3-dione;methylsulfonylsulfonylmethane?
The canonical SMILES for butane-2,3-dione;methylsulfonylsulfonylmethane is CC(=O)C(C)=O.CS(=O)(=O)S(C)(=O)=O.
What is the InChIKey of butane-2,3-dione;methylsulfonylsulfonylmethane?
The InChIKey is HCLAKJXPMIUQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H6O4S2/c1-3(5)4(2)6;1-7(3,4)8(2,5)6/h1-2H3;1-2H3.
What are the key properties of butane-2,3-dione;methylsulfonylsulfonylmethane?
butane-2,3-dione;methylsulfonylsulfonylmethane has a molecular weight of 244.29 g/mol, XLogP of -0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione;methylsulfonylsulfonylmethane is sourced from PubChem (CID 158437729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).