1-(butylsulfonylmethylsulfonyl)butane

C9H20O4S2 — CID 3677604

IUPAC1-(butylsulfonylmethylsulfonyl)butane
SMILESCCCCS(=O)(=O)CS(=O)(=O)CCCC
InChIInChI=1S/C9H20O4S2/c1-3-5-7-14(10,11)9-15(12,13)8-6-4-2/h3-9H2,1-2H3
InChIKeyUATUMCAJQABHBN-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.37
Rot. Bonds8

About 1-(butylsulfonylmethylsulfonyl)butane

1-(butylsulfonylmethylsulfonyl)butane (PubChem CID 3677604) has the molecular formula C9H20O4S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-(butylsulfonylmethylsulfonyl)butane.

Molecular Properties

Compound Name1-(butylsulfonylmethylsulfonyl)butane
PubChem CID3677604
Molecular FormulaC9H20O4S2
Molecular Weight256.39 g/mol
Exact Mass256.08
IUPAC Name1-(butylsulfonylmethylsulfonyl)butane
SMILESCCCCS(=O)(=O)CS(=O)(=O)CCCC
InChIInChI=1S/C9H20O4S2/c1-3-5-7-14(10,11)9-15(12,13)8-6-4-2/h3-9H2,1-2H3
InChIKeyUATUMCAJQABHBN-UHFFFAOYSA-N
XLogP1.37
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(butylsulfonylmethylsulfonyl)butane?
The IUPAC name of 1-(butylsulfonylmethylsulfonyl)butane (CID 3677604) is 1-(butylsulfonylmethylsulfonyl)butane.
What is the SMILES notation for 1-(butylsulfonylmethylsulfonyl)butane?
The canonical SMILES for 1-(butylsulfonylmethylsulfonyl)butane is CCCCS(=O)(=O)CS(=O)(=O)CCCC.
What is the InChIKey of 1-(butylsulfonylmethylsulfonyl)butane?
The InChIKey is UATUMCAJQABHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S2/c1-3-5-7-14(10,11)9-15(12,13)8-6-4-2/h3-9H2,1-2H3.
What are the key properties of 1-(butylsulfonylmethylsulfonyl)butane?
1-(butylsulfonylmethylsulfonyl)butane has a molecular weight of 256.39 g/mol, XLogP of 1.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylsulfonylmethylsulfonyl)butane is sourced from PubChem (CID 3677604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).