6-(1-benzofuran-3-yl)-4H-1,3-oxathiine 3-oxide

C12H10O3S — CID 151249659

IUPAC6-(1-benzofuran-3-yl)-4H-1,3-oxathiine 3-oxide
SMILESO=S1CC=C(c2coc3ccccc23)OC1
InChIInChI=1S/C12H10O3S/c13-16-6-5-12(15-8-16)10-7-14-11-4-2-1-3-9(10)11/h1-5,7H,6,8H2
InChIKeyNSBARPNOCWLSMP-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.51
Rot. Bonds1

About 6-(1-benzofuran-3-yl)-4H-1,3-oxathiine 3-oxide

6-(1-benzofuran-3-yl)-4H-1,3-oxathiine 3-oxide (PubChem CID 151249659) has the molecular formula C12H10O3S and a molecular weight of 234.28 g/mol. Its IUPAC name is 6-(1-benzofuran-3-yl)-4H-1,3-oxathiine 3-oxide.

Molecular Properties

Compound Name6-(1-benzofuran-3-yl)-4H-1,3-oxathiine 3-oxide
PubChem CID151249659
Molecular FormulaC12H10O3S
Molecular Weight234.28 g/mol
Exact Mass234.04
IUPAC Name6-(1-benzofuran-3-yl)-4H-1,3-oxathiine 3-oxide
SMILESO=S1CC=C(c2coc3ccccc23)OC1
InChIInChI=1S/C12H10O3S/c13-16-6-5-12(15-8-16)10-7-14-11-4-2-1-3-9(10)11/h1-5,7H,6,8H2
InChIKeyNSBARPNOCWLSMP-UHFFFAOYSA-N
XLogP2.51
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11160085
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3-(cyclopenten-1-yl)chromen-4-one
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3-phenylchromen-4-one;phosphane
CID 174413449
6-(1-benzofuran-3-yl)-[1,3]dioxolo[4,5-g]quinoline
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1-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]cyclopropan-1-amine
CID 116967651
ethane;3-phenylchromen-4-one
CID 90946880
3-(1-benzothiophen-3-yl)-1-benzofuran
CID 90722056
5-(1-benzofuran-3-yl)-3-bromo-1,2,4-thiadiazole
CID 102943393
N-[[1-(bromomethyl)cyclopentyl]methyl]-1-benzofuran-3-carboxamide
CID 115364391
2-(1-benzofuran-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941244

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-3-yl)-4H-1,3-oxathiine 3-oxide?
The IUPAC name of 6-(1-benzofuran-3-yl)-4H-1,3-oxathiine 3-oxide (CID 151249659) is 6-(1-benzofuran-3-yl)-4H-1,3-oxathiine 3-oxide.
What is the SMILES notation for 6-(1-benzofuran-3-yl)-4H-1,3-oxathiine 3-oxide?
The canonical SMILES for 6-(1-benzofuran-3-yl)-4H-1,3-oxathiine 3-oxide is O=S1CC=C(c2coc3ccccc23)OC1.
What is the InChIKey of 6-(1-benzofuran-3-yl)-4H-1,3-oxathiine 3-oxide?
The InChIKey is NSBARPNOCWLSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S/c13-16-6-5-12(15-8-16)10-7-14-11-4-2-1-3-9(10)11/h1-5,7H,6,8H2.
What are the key properties of 6-(1-benzofuran-3-yl)-4H-1,3-oxathiine 3-oxide?
6-(1-benzofuran-3-yl)-4H-1,3-oxathiine 3-oxide has a molecular weight of 234.28 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-3-yl)-4H-1,3-oxathiine 3-oxide is sourced from PubChem (CID 151249659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).