1-[6-[2-(dimethylamino)ethoxy]-1,3-benzoxathiol-5-yl]ethanone

C13H17NO3S — CID 66871409

IUPAC1-[6-[2-(dimethylamino)ethoxy]-1,3-benzoxathiol-5-yl]ethanone
SMILESCC(=O)c1cc2c(cc1OCCN(C)C)OCS2
InChIInChI=1S/C13H17NO3S/c1-9(15)10-6-13-12(17-8-18-13)7-11(10)16-5-4-14(2)3/h6-7H,4-5,8H2,1-3H3
InChIKeyMAHIJXONSXJINJ-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.27
Rot. Bonds5

About 1-[6-[2-(dimethylamino)ethoxy]-1,3-benzoxathiol-5-yl]ethanone

1-[6-[2-(dimethylamino)ethoxy]-1,3-benzoxathiol-5-yl]ethanone (PubChem CID 66871409) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[6-[2-(dimethylamino)ethoxy]-1,3-benzoxathiol-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-[2-(dimethylamino)ethoxy]-1,3-benzoxathiol-5-yl]ethanone
PubChem CID66871409
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-[6-[2-(dimethylamino)ethoxy]-1,3-benzoxathiol-5-yl]ethanone
SMILESCC(=O)c1cc2c(cc1OCCN(C)C)OCS2
InChIInChI=1S/C13H17NO3S/c1-9(15)10-6-13-12(17-8-18-13)7-11(10)16-5-4-14(2)3/h6-7H,4-5,8H2,1-3H3
InChIKeyMAHIJXONSXJINJ-UHFFFAOYSA-N
XLogP2.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-ethoxy-1,3-benzoxathiol-6-yl)ethanone
CID 66871442
1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone
CID 66871315
1-[5-acetyl-6-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]-2,2-dimethylpropan-1-one
CID 58192957
2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride
CID 39260609
(E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one
CID 50903026
1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-one;hydrochloride
CID 3079549
2-[[2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl]amino]acetic acid
CID 39293694
bis[7-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone
CID 13455063
1-[2-[2-(diethylamino)ethoxy]-4-methoxyphenyl]ethanone
CID 82002145
1-[5-[2-[2-(dimethylamino)ethoxy]ethyl]-2-hydroxyphenyl]ethanone
CID 22666328
1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
CID 101035610
1-[3,4,5-tris[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]phenyl]ethanone
CID 58858900

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(dimethylamino)ethoxy]-1,3-benzoxathiol-5-yl]ethanone?
The IUPAC name of 1-[6-[2-(dimethylamino)ethoxy]-1,3-benzoxathiol-5-yl]ethanone (CID 66871409) is 1-[6-[2-(dimethylamino)ethoxy]-1,3-benzoxathiol-5-yl]ethanone.
What is the SMILES notation for 1-[6-[2-(dimethylamino)ethoxy]-1,3-benzoxathiol-5-yl]ethanone?
The canonical SMILES for 1-[6-[2-(dimethylamino)ethoxy]-1,3-benzoxathiol-5-yl]ethanone is CC(=O)c1cc2c(cc1OCCN(C)C)OCS2.
What is the InChIKey of 1-[6-[2-(dimethylamino)ethoxy]-1,3-benzoxathiol-5-yl]ethanone?
The InChIKey is MAHIJXONSXJINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(15)10-6-13-12(17-8-18-13)7-11(10)16-5-4-14(2)3/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 1-[6-[2-(dimethylamino)ethoxy]-1,3-benzoxathiol-5-yl]ethanone?
1-[6-[2-(dimethylamino)ethoxy]-1,3-benzoxathiol-5-yl]ethanone has a molecular weight of 267.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(dimethylamino)ethoxy]-1,3-benzoxathiol-5-yl]ethanone is sourced from PubChem (CID 66871409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).