2-ethoxy-3,4a,5,9b-tetrahydro-2H-indeno[1,2-b][1,4]oxathiine 4-oxide

C13H16O3S — CID 134925555

IUPAC2-ethoxy-3,4a,5,9b-tetrahydro-2H-indeno[1,2-b][1,4]oxathiine 4-oxide
SMILESCCOC1CS(=O)C2Cc3ccccc3C2O1
InChIInChI=1S/C13H16O3S/c1-2-15-12-8-17(14)11-7-9-5-3-4-6-10(9)13(11)16-12/h3-6,11-13H,2,7-8H2,1H3
InChIKeyMCOPQYZUWJVRKR-UHFFFAOYSA-N
MW252.33 g/mol
LogP1.79
Rot. Bonds2

About 2-ethoxy-3,4a,5,9b-tetrahydro-2H-indeno[1,2-b][1,4]oxathiine 4-oxide

2-ethoxy-3,4a,5,9b-tetrahydro-2H-indeno[1,2-b][1,4]oxathiine 4-oxide (PubChem CID 134925555) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-ethoxy-3,4a,5,9b-tetrahydro-2H-indeno[1,2-b][1,4]oxathiine 4-oxide.

Molecular Properties

Compound Name2-ethoxy-3,4a,5,9b-tetrahydro-2H-indeno[1,2-b][1,4]oxathiine 4-oxide
PubChem CID134925555
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name2-ethoxy-3,4a,5,9b-tetrahydro-2H-indeno[1,2-b][1,4]oxathiine 4-oxide
SMILESCCOC1CS(=O)C2Cc3ccccc3C2O1
InChIInChI=1S/C13H16O3S/c1-2-15-12-8-17(14)11-7-9-5-3-4-6-10(9)13(11)16-12/h3-6,11-13H,2,7-8H2,1H3
InChIKeyMCOPQYZUWJVRKR-UHFFFAOYSA-N
XLogP1.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethoxy-2,3-dihydro-1H-inden-2-ol
CID 12602279
(2R)-1-ethoxy-2-methyl-2,3-dihydro-1H-indene
CID 59880475
1-ethoxy-2-iodo-2,3-dihydro-1H-indene
CID 86218961
(1R,2R)-1-ethoxy-2-iodo-2,3-dihydro-1H-indene
CID 101064194
1,3-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 57311823
1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid
CID 65171569
2-ethoxy-8-methyl-3,4-dihydro-2H-chromene
CID 15012842
ethyl (1S,2S)-1-amino-2,3-dihydro-1H-indene-2-carboxylate;hydrochloride
CID 131852452
2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide
CID 66229834
(1S,9S,12S)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-amine;hydrochloride
CID 57409160
(1S)-2-azido-1-ethoxy-2,3-dihydro-1H-indene
CID 130277539
(2-ethoxy-3,4-dihydro-2H-pyran-6-yl) benzoate
CID 10562502

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3,4a,5,9b-tetrahydro-2H-indeno[1,2-b][1,4]oxathiine 4-oxide?
The IUPAC name of 2-ethoxy-3,4a,5,9b-tetrahydro-2H-indeno[1,2-b][1,4]oxathiine 4-oxide (CID 134925555) is 2-ethoxy-3,4a,5,9b-tetrahydro-2H-indeno[1,2-b][1,4]oxathiine 4-oxide.
What is the SMILES notation for 2-ethoxy-3,4a,5,9b-tetrahydro-2H-indeno[1,2-b][1,4]oxathiine 4-oxide?
The canonical SMILES for 2-ethoxy-3,4a,5,9b-tetrahydro-2H-indeno[1,2-b][1,4]oxathiine 4-oxide is CCOC1CS(=O)C2Cc3ccccc3C2O1.
What is the InChIKey of 2-ethoxy-3,4a,5,9b-tetrahydro-2H-indeno[1,2-b][1,4]oxathiine 4-oxide?
The InChIKey is MCOPQYZUWJVRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-2-15-12-8-17(14)11-7-9-5-3-4-6-10(9)13(11)16-12/h3-6,11-13H,2,7-8H2,1H3.
What are the key properties of 2-ethoxy-3,4a,5,9b-tetrahydro-2H-indeno[1,2-b][1,4]oxathiine 4-oxide?
2-ethoxy-3,4a,5,9b-tetrahydro-2H-indeno[1,2-b][1,4]oxathiine 4-oxide has a molecular weight of 252.33 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3,4a,5,9b-tetrahydro-2H-indeno[1,2-b][1,4]oxathiine 4-oxide is sourced from PubChem (CID 134925555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).