4-(2,3-dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane

C13H26O3S — CID 58042674

IUPAC4-(2,3-dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane
SMILESCC(C)C(C)(C)S(=O)(=O)CC1(C)CCOCC1
InChIInChI=1S/C13H26O3S/c1-11(2)12(3,4)17(14,15)10-13(5)6-8-16-9-7-13/h11H,6-10H2,1-5H3
InChIKeyZRESHYTYYYYIPF-UHFFFAOYSA-N
MW262.41 g/mol
LogP2.65
Rot. Bonds4

About 4-(2,3-dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane

4-(2,3-dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane (PubChem CID 58042674) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is 4-(2,3-dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane.

Molecular Properties

Compound Name4-(2,3-dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane
PubChem CID58042674
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Name4-(2,3-dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane
SMILESCC(C)C(C)(C)S(=O)(=O)CC1(C)CCOCC1
InChIInChI=1S/C13H26O3S/c1-11(2)12(3,4)17(14,15)10-13(5)6-8-16-9-7-13/h11H,6-10H2,1-5H3
InChIKeyZRESHYTYYYYIPF-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane?
The IUPAC name of 4-(2,3-dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane (CID 58042674) is 4-(2,3-dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane.
What is the SMILES notation for 4-(2,3-dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane?
The canonical SMILES for 4-(2,3-dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane is CC(C)C(C)(C)S(=O)(=O)CC1(C)CCOCC1.
What is the InChIKey of 4-(2,3-dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane?
The InChIKey is ZRESHYTYYYYIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-11(2)12(3,4)17(14,15)10-13(5)6-8-16-9-7-13/h11H,6-10H2,1-5H3.
What are the key properties of 4-(2,3-dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane?
4-(2,3-dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane has a molecular weight of 262.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane is sourced from PubChem (CID 58042674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).