2-ethyl-2-propyl-3,1-benzoxathiin-4-one

C13H16O2S — CID 176765986

IUPAC2-ethyl-2-propyl-3,1-benzoxathiin-4-one
SMILESCCCC1(CC)OC(=O)c2ccccc2S1
InChIInChI=1S/C13H16O2S/c1-3-9-13(4-2)15-12(14)10-7-5-6-8-11(10)16-13/h5-8H,3-4,9H2,1-2H3
InChIKeyRKTKGEIIOYYNPS-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.86
Rot. Bonds3

About 2-ethyl-2-propyl-3,1-benzoxathiin-4-one

2-ethyl-2-propyl-3,1-benzoxathiin-4-one (PubChem CID 176765986) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-ethyl-2-propyl-3,1-benzoxathiin-4-one.

Molecular Properties

Compound Name2-ethyl-2-propyl-3,1-benzoxathiin-4-one
PubChem CID176765986
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name2-ethyl-2-propyl-3,1-benzoxathiin-4-one
SMILESCCCC1(CC)OC(=O)c2ccccc2S1
InChIInChI=1S/C13H16O2S/c1-3-9-13(4-2)15-12(14)10-7-5-6-8-11(10)16-13/h5-8H,3-4,9H2,1-2H3
InChIKeyRKTKGEIIOYYNPS-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-propyl-3,1-benzoxathiin-4-one?
The IUPAC name of 2-ethyl-2-propyl-3,1-benzoxathiin-4-one (CID 176765986) is 2-ethyl-2-propyl-3,1-benzoxathiin-4-one.
What is the SMILES notation for 2-ethyl-2-propyl-3,1-benzoxathiin-4-one?
The canonical SMILES for 2-ethyl-2-propyl-3,1-benzoxathiin-4-one is CCCC1(CC)OC(=O)c2ccccc2S1.
What is the InChIKey of 2-ethyl-2-propyl-3,1-benzoxathiin-4-one?
The InChIKey is RKTKGEIIOYYNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-3-9-13(4-2)15-12(14)10-7-5-6-8-11(10)16-13/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2-ethyl-2-propyl-3,1-benzoxathiin-4-one?
2-ethyl-2-propyl-3,1-benzoxathiin-4-one has a molecular weight of 236.34 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-propyl-3,1-benzoxathiin-4-one is sourced from PubChem (CID 176765986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).