2-tert-butylsulfanyl-1-(oxan-4-yl)ethanone

C11H20O2S — CID 65133250

IUPAC2-tert-butylsulfanyl-1-(oxan-4-yl)ethanone
SMILESCC(C)(C)SCC(=O)C1CCOCC1
InChIInChI=1S/C11H20O2S/c1-11(2,3)14-8-10(12)9-4-6-13-7-5-9/h9H,4-8H2,1-3H3
InChIKeyIPIVHLJVPQVRMX-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.51
Rot. Bonds3

About 2-tert-butylsulfanyl-1-(oxan-4-yl)ethanone

2-tert-butylsulfanyl-1-(oxan-4-yl)ethanone (PubChem CID 65133250) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-(oxan-4-yl)ethanone
PubChem CID65133250
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name2-tert-butylsulfanyl-1-(oxan-4-yl)ethanone
SMILESCC(C)(C)SCC(=O)C1CCOCC1
InChIInChI=1S/C11H20O2S/c1-11(2,3)14-8-10(12)9-4-6-13-7-5-9/h9H,4-8H2,1-3H3
InChIKeyIPIVHLJVPQVRMX-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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 2-tert-butylsulfanyl-1-(oxan-4-yl)ethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-(oxan-4-yl)ethanone (CID 65133250) is 2-tert-butylsulfanyl-1-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-(oxan-4-yl)ethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-(oxan-4-yl)ethanone is CC(C)(C)SCC(=O)C1CCOCC1.
What is the InChIKey of 2-tert-butylsulfanyl-1-(oxan-4-yl)ethanone?
The InChIKey is IPIVHLJVPQVRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-11(2,3)14-8-10(12)9-4-6-13-7-5-9/h9H,4-8H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-1-(oxan-4-yl)ethanone?
2-tert-butylsulfanyl-1-(oxan-4-yl)ethanone has a molecular weight of 216.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-(oxan-4-yl)ethanone is sourced from PubChem (CID 65133250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).