1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone

C13H14O4S — CID 115479414

IUPAC1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone
SMILESO=C(CS(=O)c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C13H14O4S/c14-11(9-1-2-9)8-18(15)10-3-4-12-13(7-10)17-6-5-16-12/h3-4,7,9H,1-2,5-6,8H2
InChIKeySQZNJQUZMJQIKD-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.54
Rot. Bonds4

About 1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone

1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone (PubChem CID 115479414) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone
PubChem CID115479414
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone
SMILESO=C(CS(=O)c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C13H14O4S/c14-11(9-1-2-9)8-18(15)10-3-4-12-13(7-10)17-6-5-16-12/h3-4,7,9H,1-2,5-6,8H2
InChIKeySQZNJQUZMJQIKD-UHFFFAOYSA-N
XLogP1.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone
CID 113318636
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanamine
CID 115479181
N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide
CID 95761007
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid
CID 115478733
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethanone
CID 64643185
N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide
CID 115480479
butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate
CID 115479990
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 119479128
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119390475
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid
CID 20583457
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone?
The IUPAC name of 1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone (CID 115479414) is 1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone.
What is the SMILES notation for 1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone?
The canonical SMILES for 1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone is O=C(CS(=O)c1ccc2c(c1)OCCO2)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone?
The InChIKey is SQZNJQUZMJQIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c14-11(9-1-2-9)8-18(15)10-3-4-12-13(7-10)17-6-5-16-12/h3-4,7,9H,1-2,5-6,8H2.
What are the key properties of 1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone?
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone has a molecular weight of 266.32 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone is sourced from PubChem (CID 115479414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).