1-ethylsulfonylsulfonylbutane

C6H14O4S2 — CID 141390802

IUPAC1-ethylsulfonylsulfonylbutane
SMILESCCCCS(=O)(=O)S(=O)(=O)CC
InChIInChI=1S/C6H14O4S2/c1-3-5-6-12(9,10)11(7,8)4-2/h3-6H2,1-2H3
InChIKeyDSEGUQIWKCTQSF-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.55
Rot. Bonds5

About 1-ethylsulfonylsulfonylbutane

1-ethylsulfonylsulfonylbutane (PubChem CID 141390802) has the molecular formula C6H14O4S2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-ethylsulfonylsulfonylbutane.

Molecular Properties

Compound Name1-ethylsulfonylsulfonylbutane
PubChem CID141390802
Molecular FormulaC6H14O4S2
Molecular Weight214.31 g/mol
Exact Mass214.03
IUPAC Name1-ethylsulfonylsulfonylbutane
SMILESCCCCS(=O)(=O)S(=O)(=O)CC
InChIInChI=1S/C6H14O4S2/c1-3-5-6-12(9,10)11(7,8)4-2/h3-6H2,1-2H3
InChIKeyDSEGUQIWKCTQSF-UHFFFAOYSA-N
XLogP0.55
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium;1-butylsulfonylbutane;dichloride
CID 174621632
lithium butylsulfonylazanide
CID 141349237
lithium butane-1-sulfonate
CID 23684871
butylsulfonylchloranium
CID 20752756
1-butylsulfonylethanol
CID 57246479
1-[(1R)-1-chloroethyl]sulfonylbutane
CID 94036808
butane-1-sulfonic acid;sulfane
CID 174687882
CID 175918224
CID 175918224
CID 172853428
CID 172853428
butyl-methyl-methylidene-oxo-λ6-sulfane
CID 87419750
aluminum tris(butane-1-sulfonate)
CID 158588198
butane-1-sulfonamide;dihydrochloride
CID 140980497

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonylsulfonylbutane?
The IUPAC name of 1-ethylsulfonylsulfonylbutane (CID 141390802) is 1-ethylsulfonylsulfonylbutane.
What is the SMILES notation for 1-ethylsulfonylsulfonylbutane?
The canonical SMILES for 1-ethylsulfonylsulfonylbutane is CCCCS(=O)(=O)S(=O)(=O)CC.
What is the InChIKey of 1-ethylsulfonylsulfonylbutane?
The InChIKey is DSEGUQIWKCTQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S2/c1-3-5-6-12(9,10)11(7,8)4-2/h3-6H2,1-2H3.
What are the key properties of 1-ethylsulfonylsulfonylbutane?
1-ethylsulfonylsulfonylbutane has a molecular weight of 214.31 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonylsulfonylbutane is sourced from PubChem (CID 141390802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).