1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone

C10H10O2S — CID 178137541

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)SCCO2
InChIInChI=1S/C10H10O2S/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3
InChIKeyYNXQINCVKKCFJG-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.37
Rot. Bonds1

About 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone

1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone (PubChem CID 178137541) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone
PubChem CID178137541
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)SCCO2
InChIInChI=1S/C10H10O2S/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3
InChIKeyYNXQINCVKKCFJG-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone
CID 19935487
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
CID 90363864
1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)ethanone
CID 3911959
1-spiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-ylethanone
CID 175880774
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethanone
CID 83853581
(E)-1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)prop-2-en-1-one
CID 178137171
11,24-ditert-butyl-2,5,15,18-tetraoxa-8,21-dithiatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 4144467
5-acetyl-1-benzofuran-3-one
CID 23008718
1-[4-(hydroxyamino)-2,3-dihydro-1,5-benzothiazepin-8-yl]ethanone
CID 19899614
1-(2-methyl-2-propan-2-yl-1,3-benzoxathiol-5-yl)ethanone
CID 13277863

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone (CID 178137541) is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone is CC(=O)c1ccc2c(c1)SCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone?
The InChIKey is YNXQINCVKKCFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone?
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone has a molecular weight of 194.25 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone is sourced from PubChem (CID 178137541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).