2,5-bis(butylsulfinylmethyl)-1,4-dioxane

C14H28O4S2 — CID 13087302

IUPAC2,5-bis(butylsulfinylmethyl)-1,4-dioxane
SMILESCCCCS(=O)CC1COC(CS(=O)CCCC)CO1
InChIInChI=1S/C14H28O4S2/c1-3-5-7-19(15)11-13-9-18-14(10-17-13)12-20(16)8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyWDTXZNJFCMZNEA-UHFFFAOYSA-N
MW324.51 g/mol
LogP1.87
Rot. Bonds10

About 2,5-bis(butylsulfinylmethyl)-1,4-dioxane

2,5-bis(butylsulfinylmethyl)-1,4-dioxane (PubChem CID 13087302) has the molecular formula C14H28O4S2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 2,5-bis(butylsulfinylmethyl)-1,4-dioxane.

Molecular Properties

Compound Name2,5-bis(butylsulfinylmethyl)-1,4-dioxane
PubChem CID13087302
Molecular FormulaC14H28O4S2
Molecular Weight324.51 g/mol
Exact Mass324.14
IUPAC Name2,5-bis(butylsulfinylmethyl)-1,4-dioxane
SMILESCCCCS(=O)CC1COC(CS(=O)CCCC)CO1
InChIInChI=1S/C14H28O4S2/c1-3-5-7-19(15)11-13-9-18-14(10-17-13)12-20(16)8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyWDTXZNJFCMZNEA-UHFFFAOYSA-N
XLogP1.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-Bis(butylsulfonylmethyl)-1,4-dioxane
CID 13087304
O-butan-2-yl 3-butylsulfinylpropanethioate
CID 20544805
2,6-Diethyl-1,4-oxathiane 4,4-dioxide
CID 21102829
2-Methanesulphonylmethyl-6-methyl-1,4-dioxan
CID 22156931
2-(Methylsulfinylmethyl)-1,4-dioxane
CID 54173466
1-[2-[2-(2-Butylsulfonylethoxy)ethoxy]ethylsulfonyl]butane
CID 58676689
3-Propan-2-yloxythiane 1-oxide
CID 58735228
2-(4,5-Dimethyl-1,3-oxathiolan-2-yl)-1,3-oxathiane
CID 67218267
1,4-Oxathian-3-yl butane-1-sulfonate
CID 88009496
2-Methoxy-1-(2-methoxyethoxy)-3-methylsulfinylpropane
CID 88120006
3-(2-Methoxyethoxy)-1-[3-(2-methoxyethoxy)butylsulfonyl]butane
CID 90098533
Ethane;2-methyl-1,4-oxathiane 4-oxide
CID 90960371

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(butylsulfinylmethyl)-1,4-dioxane?
The IUPAC name of 2,5-bis(butylsulfinylmethyl)-1,4-dioxane (CID 13087302) is 2,5-bis(butylsulfinylmethyl)-1,4-dioxane.
What is the SMILES notation for 2,5-bis(butylsulfinylmethyl)-1,4-dioxane?
The canonical SMILES for 2,5-bis(butylsulfinylmethyl)-1,4-dioxane is CCCCS(=O)CC1COC(CS(=O)CCCC)CO1.
What is the InChIKey of 2,5-bis(butylsulfinylmethyl)-1,4-dioxane?
The InChIKey is WDTXZNJFCMZNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4S2/c1-3-5-7-19(15)11-13-9-18-14(10-17-13)12-20(16)8-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 2,5-bis(butylsulfinylmethyl)-1,4-dioxane?
2,5-bis(butylsulfinylmethyl)-1,4-dioxane has a molecular weight of 324.51 g/mol, XLogP of 1.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(butylsulfinylmethyl)-1,4-dioxane is sourced from PubChem (CID 13087302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).