1-(2,6-dimethyl-1,3-oxathian-2-yl)ethanone

C8H14O2S — CID 21417743

IUPAC1-(2,6-dimethyl-1,3-oxathian-2-yl)ethanone
SMILESCC(=O)C1(C)OC(C)CCS1
InChIInChI=1S/C8H14O2S/c1-6-4-5-11-8(3,10-6)7(2)9/h6H,4-5H2,1-3H3
InChIKeyGPHUKMPDWDTHRH-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.83
Rot. Bonds1

About 1-(2,6-dimethyl-1,3-oxathian-2-yl)ethanone

1-(2,6-dimethyl-1,3-oxathian-2-yl)ethanone (PubChem CID 21417743) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 1-(2,6-dimethyl-1,3-oxathian-2-yl)ethanone.

Molecular Properties

Compound Name1-(2,6-dimethyl-1,3-oxathian-2-yl)ethanone
PubChem CID21417743
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name1-(2,6-dimethyl-1,3-oxathian-2-yl)ethanone
SMILESCC(=O)C1(C)OC(C)CCS1
InChIInChI=1S/C8H14O2S/c1-6-4-5-11-8(3,10-6)7(2)9/h6H,4-5H2,1-3H3
InChIKeyGPHUKMPDWDTHRH-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-1,3-oxathian-2-yl)ethanone?
The IUPAC name of 1-(2,6-dimethyl-1,3-oxathian-2-yl)ethanone (CID 21417743) is 1-(2,6-dimethyl-1,3-oxathian-2-yl)ethanone.
What is the SMILES notation for 1-(2,6-dimethyl-1,3-oxathian-2-yl)ethanone?
The canonical SMILES for 1-(2,6-dimethyl-1,3-oxathian-2-yl)ethanone is CC(=O)C1(C)OC(C)CCS1.
What is the InChIKey of 1-(2,6-dimethyl-1,3-oxathian-2-yl)ethanone?
The InChIKey is GPHUKMPDWDTHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-6-4-5-11-8(3,10-6)7(2)9/h6H,4-5H2,1-3H3.
What are the key properties of 1-(2,6-dimethyl-1,3-oxathian-2-yl)ethanone?
1-(2,6-dimethyl-1,3-oxathian-2-yl)ethanone has a molecular weight of 174.26 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-1,3-oxathian-2-yl)ethanone is sourced from PubChem (CID 21417743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).