2-methyl-1-(1,4-oxathian-2-yl)butan-1-one

C9H16O2S — CID 79966215

IUPAC2-methyl-1-(1,4-oxathian-2-yl)butan-1-one
SMILESCCC(C)C(=O)C1CSCCO1
InChIInChI=1S/C9H16O2S/c1-3-7(2)9(10)8-6-12-5-4-11-8/h7-8H,3-6H2,1-2H3
InChIKeyXWTOVBDXIMZSJR-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.73
Rot. Bonds3

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

2-methyl-1-(1,4-oxathian-2-yl)butan-1-one (PubChem CID 79966215) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-methyl-1-(1,4-oxathian-2-yl)butan-1-one.

Molecular Properties

Compound Name2-methyl-1-(1,4-oxathian-2-yl)butan-1-one
PubChem CID79966215
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-methyl-1-(1,4-oxathian-2-yl)butan-1-one
SMILESCCC(C)C(=O)C1CSCCO1
InChIInChI=1S/C9H16O2S/c1-3-7(2)9(10)8-6-12-5-4-11-8/h7-8H,3-6H2,1-2H3
InChIKeyXWTOVBDXIMZSJR-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1,4-oxathian-2-yl)butan-1-one?
The IUPAC name of 2-methyl-1-(1,4-oxathian-2-yl)butan-1-one (CID 79966215) is 2-methyl-1-(1,4-oxathian-2-yl)butan-1-one.
What is the SMILES notation for 2-methyl-1-(1,4-oxathian-2-yl)butan-1-one?
The canonical SMILES for 2-methyl-1-(1,4-oxathian-2-yl)butan-1-one is CCC(C)C(=O)C1CSCCO1.
What is the InChIKey of 2-methyl-1-(1,4-oxathian-2-yl)butan-1-one?
The InChIKey is XWTOVBDXIMZSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-3-7(2)9(10)8-6-12-5-4-11-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-methyl-1-(1,4-oxathian-2-yl)butan-1-one?
2-methyl-1-(1,4-oxathian-2-yl)butan-1-one has a molecular weight of 188.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1,4-oxathian-2-yl)butan-1-one is sourced from PubChem (CID 79966215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).