4-(2,3,3-trimethylbutan-2-ylsulfonyl)oxane

C12H24O3S — CID 58201682

IUPAC4-(2,3,3-trimethylbutan-2-ylsulfonyl)oxane
SMILESCC(C)(C)C(C)(C)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C12H24O3S/c1-11(2,3)12(4,5)16(13,14)10-6-8-15-9-7-10/h10H,6-9H2,1-5H3
InChIKeyDAMULGDVFFBMNH-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.40
Rot. Bonds2

About 4-(2,3,3-trimethylbutan-2-ylsulfonyl)oxane

4-(2,3,3-trimethylbutan-2-ylsulfonyl)oxane (PubChem CID 58201682) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 4-(2,3,3-trimethylbutan-2-ylsulfonyl)oxane.

Molecular Properties

Compound Name4-(2,3,3-trimethylbutan-2-ylsulfonyl)oxane
PubChem CID58201682
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name4-(2,3,3-trimethylbutan-2-ylsulfonyl)oxane
SMILESCC(C)(C)C(C)(C)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C12H24O3S/c1-11(2,3)12(4,5)16(13,14)10-6-8-15-9-7-10/h10H,6-9H2,1-5H3
InChIKeyDAMULGDVFFBMNH-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3-trimethylbutan-2-ylsulfonyl)oxane?
The IUPAC name of 4-(2,3,3-trimethylbutan-2-ylsulfonyl)oxane (CID 58201682) is 4-(2,3,3-trimethylbutan-2-ylsulfonyl)oxane.
What is the SMILES notation for 4-(2,3,3-trimethylbutan-2-ylsulfonyl)oxane?
The canonical SMILES for 4-(2,3,3-trimethylbutan-2-ylsulfonyl)oxane is CC(C)(C)C(C)(C)S(=O)(=O)C1CCOCC1.
What is the InChIKey of 4-(2,3,3-trimethylbutan-2-ylsulfonyl)oxane?
The InChIKey is DAMULGDVFFBMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-11(2,3)12(4,5)16(13,14)10-6-8-15-9-7-10/h10H,6-9H2,1-5H3.
What are the key properties of 4-(2,3,3-trimethylbutan-2-ylsulfonyl)oxane?
4-(2,3,3-trimethylbutan-2-ylsulfonyl)oxane has a molecular weight of 248.39 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3-trimethylbutan-2-ylsulfonyl)oxane is sourced from PubChem (CID 58201682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).