2-butyl-1,3-dithietane 1,1,3,3-tetraoxide

C6H12O4S2 — CID 90302849

IUPAC2-butyl-1,3-dithietane 1,1,3,3-tetraoxide
SMILESCCCCC1S(=O)(=O)CS1(=O)=O
InChIInChI=1S/C6H12O4S2/c1-2-3-4-6-11(7,8)5-12(6,9)10/h6H,2-5H2,1H3
InChIKeyNIKCGIOEYHBCJC-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.30
Rot. Bonds3

About 2-butyl-1,3-dithietane 1,1,3,3-tetraoxide

2-butyl-1,3-dithietane 1,1,3,3-tetraoxide (PubChem CID 90302849) has the molecular formula C6H12O4S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-butyl-1,3-dithietane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name2-butyl-1,3-dithietane 1,1,3,3-tetraoxide
PubChem CID90302849
Molecular FormulaC6H12O4S2
Molecular Weight212.29 g/mol
Exact Mass212.02
IUPAC Name2-butyl-1,3-dithietane 1,1,3,3-tetraoxide
SMILESCCCCC1S(=O)(=O)CS1(=O)=O
InChIInChI=1S/C6H12O4S2/c1-2-3-4-6-11(7,8)5-12(6,9)10/h6H,2-5H2,1H3
InChIKeyNIKCGIOEYHBCJC-UHFFFAOYSA-N
XLogP0.30
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,3-dithietane 1,1,3,3-tetraoxide?
The IUPAC name of 2-butyl-1,3-dithietane 1,1,3,3-tetraoxide (CID 90302849) is 2-butyl-1,3-dithietane 1,1,3,3-tetraoxide.
What is the SMILES notation for 2-butyl-1,3-dithietane 1,1,3,3-tetraoxide?
The canonical SMILES for 2-butyl-1,3-dithietane 1,1,3,3-tetraoxide is CCCCC1S(=O)(=O)CS1(=O)=O.
What is the InChIKey of 2-butyl-1,3-dithietane 1,1,3,3-tetraoxide?
The InChIKey is NIKCGIOEYHBCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S2/c1-2-3-4-6-11(7,8)5-12(6,9)10/h6H,2-5H2,1H3.
What are the key properties of 2-butyl-1,3-dithietane 1,1,3,3-tetraoxide?
2-butyl-1,3-dithietane 1,1,3,3-tetraoxide has a molecular weight of 212.29 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3-dithietane 1,1,3,3-tetraoxide is sourced from PubChem (CID 90302849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).