1-tert-butylsulfonylbutane

C8H18O2S — CID 21334225

IUPAC1-tert-butylsulfonylbutane
SMILESCCCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C8H18O2S/c1-5-6-7-11(9,10)8(2,3)4/h5-7H2,1-4H3
InChIKeyXFTXTDXRADAZNA-UHFFFAOYSA-N
MW178.30 g/mol
LogP2.00
Rot. Bonds3

About 1-tert-butylsulfonylbutane

1-tert-butylsulfonylbutane (PubChem CID 21334225) has the molecular formula C8H18O2S and a molecular weight of 178.30 g/mol. Its IUPAC name is 1-tert-butylsulfonylbutane.

Molecular Properties

Compound Name1-tert-butylsulfonylbutane
PubChem CID21334225
Molecular FormulaC8H18O2S
Molecular Weight178.30 g/mol
Exact Mass178.10
IUPAC Name1-tert-butylsulfonylbutane
SMILESCCCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C8H18O2S/c1-5-6-7-11(9,10)8(2,3)4/h5-7H2,1-4H3
InChIKeyXFTXTDXRADAZNA-UHFFFAOYSA-N
XLogP2.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonylbutane?
The IUPAC name of 1-tert-butylsulfonylbutane (CID 21334225) is 1-tert-butylsulfonylbutane.
What is the SMILES notation for 1-tert-butylsulfonylbutane?
The canonical SMILES for 1-tert-butylsulfonylbutane is CCCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butylsulfonylbutane?
The InChIKey is XFTXTDXRADAZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S/c1-5-6-7-11(9,10)8(2,3)4/h5-7H2,1-4H3.
What are the key properties of 1-tert-butylsulfonylbutane?
1-tert-butylsulfonylbutane has a molecular weight of 178.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonylbutane is sourced from PubChem (CID 21334225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).