3-methyl-3-(oxan-4-ylmethylsulfanyl)butan-2-one

C11H20O2S — CID 143651748

IUPAC3-methyl-3-(oxan-4-ylmethylsulfanyl)butan-2-one
SMILESCC(=O)C(C)(C)SCC1CCOCC1
InChIInChI=1S/C11H20O2S/c1-9(12)11(2,3)14-8-10-4-6-13-7-5-10/h10H,4-8H2,1-3H3
InChIKeyUZBKQMIAOFJEKZ-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.51
Rot. Bonds4

About 3-methyl-3-(oxan-4-ylmethylsulfanyl)butan-2-one

3-methyl-3-(oxan-4-ylmethylsulfanyl)butan-2-one (PubChem CID 143651748) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-methyl-3-(oxan-4-ylmethylsulfanyl)butan-2-one.

Molecular Properties

Compound Name3-methyl-3-(oxan-4-ylmethylsulfanyl)butan-2-one
PubChem CID143651748
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name3-methyl-3-(oxan-4-ylmethylsulfanyl)butan-2-one
SMILESCC(=O)C(C)(C)SCC1CCOCC1
InChIInChI=1S/C11H20O2S/c1-9(12)11(2,3)14-8-10-4-6-13-7-5-10/h10H,4-8H2,1-3H3
InChIKeyUZBKQMIAOFJEKZ-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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-3-(oxan-4-ylmethylsulfanyl)butan-2-one?
The IUPAC name of 3-methyl-3-(oxan-4-ylmethylsulfanyl)butan-2-one (CID 143651748) is 3-methyl-3-(oxan-4-ylmethylsulfanyl)butan-2-one.
What is the SMILES notation for 3-methyl-3-(oxan-4-ylmethylsulfanyl)butan-2-one?
The canonical SMILES for 3-methyl-3-(oxan-4-ylmethylsulfanyl)butan-2-one is CC(=O)C(C)(C)SCC1CCOCC1.
What is the InChIKey of 3-methyl-3-(oxan-4-ylmethylsulfanyl)butan-2-one?
The InChIKey is UZBKQMIAOFJEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-9(12)11(2,3)14-8-10-4-6-13-7-5-10/h10H,4-8H2,1-3H3.
What are the key properties of 3-methyl-3-(oxan-4-ylmethylsulfanyl)butan-2-one?
3-methyl-3-(oxan-4-ylmethylsulfanyl)butan-2-one has a molecular weight of 216.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(oxan-4-ylmethylsulfanyl)butan-2-one is sourced from PubChem (CID 143651748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).