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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Related Compounds

2,2-dipropyl-1,3-benzodioxin-4-one
CID 176766083
3-amino-3-propyl-2-benzofuran-1-one
CID 70621686
9-ethyl-9-propylfluorene
CID 123584741
4-ethyl-2,2-dimethylthiochromene
CID 71101504
(2S)-2-undecyl-3,1-benzoxathiin-4-one
CID 98093388
benzene;bis(2-benzofuran-1,3-dione);propane
CID 157076955
(2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one
CID 684178
3-decyl-3-methyl-2-benzofuran-1-one
CID 139663911
2-butyl-2-methyl-1,3-benzoxathiole
CID 13331329
3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one
CID 14862608
benzene;2-benzofuran-1,3-dione;ethane;propane
CID 158385205
azane;2-benzofuran-1,3-dione;butane
CID 173276940

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).