4-methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane

C14H28O3S — CID 58561980

IUPAC4-methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane
SMILESCC1(CS(=O)(=O)C(C)(C)C(C)(C)C)CCOCC1
InChIInChI=1S/C14H28O3S/c1-12(2,3)13(4,5)18(15,16)11-14(6)7-9-17-10-8-14/h7-11H2,1-6H3
InChIKeyUNBPOGQWUQHAQF-UHFFFAOYSA-N
MW276.44 g/mol
LogP3.04
Rot. Bonds3

About 4-methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane

4-methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane (PubChem CID 58561980) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is 4-methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane.

Molecular Properties

Compound Name4-methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane
PubChem CID58561980
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Name4-methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane
SMILESCC1(CS(=O)(=O)C(C)(C)C(C)(C)C)CCOCC1
InChIInChI=1S/C14H28O3S/c1-12(2,3)13(4,5)18(15,16)11-14(6)7-9-17-10-8-14/h7-11H2,1-6H3
InChIKeyUNBPOGQWUQHAQF-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane?
The IUPAC name of 4-methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane (CID 58561980) is 4-methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane.
What is the SMILES notation for 4-methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane?
The canonical SMILES for 4-methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane is CC1(CS(=O)(=O)C(C)(C)C(C)(C)C)CCOCC1.
What is the InChIKey of 4-methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane?
The InChIKey is UNBPOGQWUQHAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3S/c1-12(2,3)13(4,5)18(15,16)11-14(6)7-9-17-10-8-14/h7-11H2,1-6H3.
What are the key properties of 4-methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane?
4-methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane has a molecular weight of 276.44 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane is sourced from PubChem (CID 58561980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).