3-methyl-1-(1,4-oxathian-2-yl)hexan-1-one

C11H20O2S — CID 79965351

IUPAC3-methyl-1-(1,4-oxathian-2-yl)hexan-1-one
SMILESCCCC(C)CC(=O)C1CSCCO1
InChIInChI=1S/C11H20O2S/c1-3-4-9(2)7-10(12)11-8-14-6-5-13-11/h9,11H,3-8H2,1-2H3
InChIKeyUOGURSYINUESCQ-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.51
Rot. Bonds5

About 3-methyl-1-(1,4-oxathian-2-yl)hexan-1-one

3-methyl-1-(1,4-oxathian-2-yl)hexan-1-one (PubChem CID 79965351) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-methyl-1-(1,4-oxathian-2-yl)hexan-1-one.

Molecular Properties

Compound Name3-methyl-1-(1,4-oxathian-2-yl)hexan-1-one
PubChem CID79965351
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name3-methyl-1-(1,4-oxathian-2-yl)hexan-1-one
SMILESCCCC(C)CC(=O)C1CSCCO1
InChIInChI=1S/C11H20O2S/c1-3-4-9(2)7-10(12)11-8-14-6-5-13-11/h9,11H,3-8H2,1-2H3
InChIKeyUOGURSYINUESCQ-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,4-oxathian-2-yl)hexan-1-one?
The IUPAC name of 3-methyl-1-(1,4-oxathian-2-yl)hexan-1-one (CID 79965351) is 3-methyl-1-(1,4-oxathian-2-yl)hexan-1-one.
What is the SMILES notation for 3-methyl-1-(1,4-oxathian-2-yl)hexan-1-one?
The canonical SMILES for 3-methyl-1-(1,4-oxathian-2-yl)hexan-1-one is CCCC(C)CC(=O)C1CSCCO1.
What is the InChIKey of 3-methyl-1-(1,4-oxathian-2-yl)hexan-1-one?
The InChIKey is UOGURSYINUESCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-3-4-9(2)7-10(12)11-8-14-6-5-13-11/h9,11H,3-8H2,1-2H3.
What are the key properties of 3-methyl-1-(1,4-oxathian-2-yl)hexan-1-one?
3-methyl-1-(1,4-oxathian-2-yl)hexan-1-one has a molecular weight of 216.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,4-oxathian-2-yl)hexan-1-one is sourced from PubChem (CID 79965351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).