1,2-disulfonylbutane

C4H6O4S2 — CID 170552045

IUPAC1,2-disulfonylbutane
SMILESCCC(C=S(=O)=O)=S(=O)=O
InChIInChI=1S/C4H6O4S2/c1-2-4(10(7)8)3-9(5)6/h3H,2H2,1H3
InChIKeySLHGUWKUBXGBJM-UHFFFAOYSA-N
MW182.22 g/mol
LogP-0.87
Rot. Bonds2

About 1,2-disulfonylbutane

1,2-disulfonylbutane (PubChem CID 170552045) has the molecular formula C4H6O4S2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1,2-disulfonylbutane.

Molecular Properties

Compound Name1,2-disulfonylbutane
PubChem CID170552045
Molecular FormulaC4H6O4S2
Molecular Weight182.22 g/mol
Exact Mass181.97
IUPAC Name1,2-disulfonylbutane
SMILESCCC(C=S(=O)=O)=S(=O)=O
InChIInChI=1S/C4H6O4S2/c1-2-4(10(7)8)3-9(5)6/h3H,2H2,1H3
InChIKeySLHGUWKUBXGBJM-UHFFFAOYSA-N
XLogP-0.87
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Propyl methanethiosulfonate
CID 529387
InChI=1/C6H14O4S2/c1-5(2)11(7,8)12(9,10)6(3)4/h5-6H,1-4H
CID 13024322
Propylsulfonyl propane-1-sulfonate
CID 11031687
1-(Dioxo-lambda~6~-sulfanylidene)propane
CID 18962861
Sulfonyl butane
CID 21074442
S-(1-Methylethyl) methanesulfonothioate
CID 88554094
1,4-Bis(methylsulfonylsulfanyl)butane
CID 241169
1-Propylsulfonylsulfonyl-propane
CID 13024320
1,3-Bis(methylsulfonylsulfanyl)propane
CID 571841
1-Methylsulfonylsulfanylbutane
CID 5122877
Propan-2-ylsulfonyl propane-2-sulfonate
CID 13107254
1-Propan-2-ylsulfonylsulfonylpropane
CID 21615750

Frequently Asked Questions

What is the IUPAC name of 1,2-disulfonylbutane?
The IUPAC name of 1,2-disulfonylbutane (CID 170552045) is 1,2-disulfonylbutane.
What is the SMILES notation for 1,2-disulfonylbutane?
The canonical SMILES for 1,2-disulfonylbutane is CCC(C=S(=O)=O)=S(=O)=O.
What is the InChIKey of 1,2-disulfonylbutane?
The InChIKey is SLHGUWKUBXGBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4S2/c1-2-4(10(7)8)3-9(5)6/h3H,2H2,1H3.
What are the key properties of 1,2-disulfonylbutane?
1,2-disulfonylbutane has a molecular weight of 182.22 g/mol, XLogP of -0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-disulfonylbutane is sourced from PubChem (CID 170552045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).