1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one

C18H17NO2S — CID 163204392

IUPAC1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one
SMILESO=C(CCN1Cc2ccccc2C1)c1ccc2c(c1)OCS2
InChIInChI=1S/C18H17NO2S/c20-16(13-5-6-18-17(9-13)21-12-22-18)7-8-19-10-14-3-1-2-4-15(14)11-19/h1-6,9H,7-8,10-12H2
InChIKeyUFODRLUABVDIRX-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.72
Rot. Bonds4

About 1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one

1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one (PubChem CID 163204392) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one
PubChem CID163204392
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one
SMILESO=C(CCN1Cc2ccccc2C1)c1ccc2c(c1)OCS2
InChIInChI=1S/C18H17NO2S/c20-16(13-5-6-18-17(9-13)21-12-22-18)7-8-19-10-14-3-1-2-4-15(14)11-19/h1-6,9H,7-8,10-12H2
InChIKeyUFODRLUABVDIRX-UHFFFAOYSA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-dihydroisoindol-2-yl)-1-(3-fluorophenyl)propan-1-one
CID 62619215
3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 155273037
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 178137267
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 78324457
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydroindol-1-yl)propan-1-one;hydrochloride
CID 6603016
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 178137053
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78324456
1-(1,3-benzodioxol-5-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone;2,3-dihydro-1,4-benzodioxin-6-yl(1,3-dihydroisoindol-2-yl)methanone;1-(2,3-dihydro-1-benzofuran-5-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one;6-[3-(1,3-dihydroisoindol-2-yl)propanoyl]-2,3-dihydrochromen-4-one
CID 164955476
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ylpropan-1-one
CID 731793
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 155282412
1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 178137249
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one
CID 3553494

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one?
The IUPAC name of 1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one (CID 163204392) is 1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one.
What is the SMILES notation for 1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one?
The canonical SMILES for 1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one is O=C(CCN1Cc2ccccc2C1)c1ccc2c(c1)OCS2.
What is the InChIKey of 1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one?
The InChIKey is UFODRLUABVDIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c20-16(13-5-6-18-17(9-13)21-12-22-18)7-8-19-10-14-3-1-2-4-15(14)11-19/h1-6,9H,7-8,10-12H2.
What are the key properties of 1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one?
1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one has a molecular weight of 311.41 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one is sourced from PubChem (CID 163204392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).