1-(5-ethoxy-1,3-benzoxathiol-6-yl)ethanone

C11H12O3S — CID 66871442

IUPAC1-(5-ethoxy-1,3-benzoxathiol-6-yl)ethanone
SMILESCCOc1cc2c(cc1C(C)=O)OCS2
InChIInChI=1S/C11H12O3S/c1-3-13-9-5-11-10(14-6-15-11)4-8(9)7(2)12/h4-5H,3,6H2,1-2H3
InChIKeyIJDCDGRJKXQZHM-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.73
Rot. Bonds3

About 1-(5-ethoxy-1,3-benzoxathiol-6-yl)ethanone

1-(5-ethoxy-1,3-benzoxathiol-6-yl)ethanone (PubChem CID 66871442) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(5-ethoxy-1,3-benzoxathiol-6-yl)ethanone.

Molecular Properties

Compound Name1-(5-ethoxy-1,3-benzoxathiol-6-yl)ethanone
PubChem CID66871442
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name1-(5-ethoxy-1,3-benzoxathiol-6-yl)ethanone
SMILESCCOc1cc2c(cc1C(C)=O)OCS2
InChIInChI=1S/C11H12O3S/c1-3-13-9-5-11-10(14-6-15-11)4-8(9)7(2)12/h4-5H,3,6H2,1-2H3
InChIKeyIJDCDGRJKXQZHM-UHFFFAOYSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-[2-(dimethylamino)ethoxy]-1,3-benzoxathiol-5-yl]ethanone
CID 66871409
1-(5-ethoxy-2,3-dihydro-1-benzofuran-6-yl)ethanone
CID 83882748
1-(5-bromo-2,4-diethoxyphenyl)ethanone
CID 17245123
1-(2,5-diethoxyphenyl)ethanone
CID 4075332
4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid
CID 117389021
1-(4-amino-2-ethoxyphenyl)ethanone
CID 53402816
1-(2-ethoxy-4-iodophenyl)ethanone
CID 170996658
1-(2-ethoxy-4-fluorophenyl)ethanone
CID 63067474
1-(5-amino-2-ethoxyphenyl)ethanone;hydrochloride
CID 23470682
1-(2-ethoxy-5-phenoxyphenyl)ethanone
CID 82267161
1-(2,4-dichloro-5-ethoxyphenyl)ethanone
CID 171007863
1-(2-ethoxy-5-iodo-4-nitrophenyl)ethanone
CID 171033703

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxy-1,3-benzoxathiol-6-yl)ethanone?
The IUPAC name of 1-(5-ethoxy-1,3-benzoxathiol-6-yl)ethanone (CID 66871442) is 1-(5-ethoxy-1,3-benzoxathiol-6-yl)ethanone.
What is the SMILES notation for 1-(5-ethoxy-1,3-benzoxathiol-6-yl)ethanone?
The canonical SMILES for 1-(5-ethoxy-1,3-benzoxathiol-6-yl)ethanone is CCOc1cc2c(cc1C(C)=O)OCS2.
What is the InChIKey of 1-(5-ethoxy-1,3-benzoxathiol-6-yl)ethanone?
The InChIKey is IJDCDGRJKXQZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-3-13-9-5-11-10(14-6-15-11)4-8(9)7(2)12/h4-5H,3,6H2,1-2H3.
What are the key properties of 1-(5-ethoxy-1,3-benzoxathiol-6-yl)ethanone?
1-(5-ethoxy-1,3-benzoxathiol-6-yl)ethanone has a molecular weight of 224.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethoxy-1,3-benzoxathiol-6-yl)ethanone is sourced from PubChem (CID 66871442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).