1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone

C14H16O4S — CID 113318636

IUPAC1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone
SMILESO=C(CS(=O)c1ccc2c(c1)OCCCO2)C1CC1
InChIInChI=1S/C14H16O4S/c15-12(10-2-3-10)9-19(16)11-4-5-13-14(8-11)18-7-1-6-17-13/h4-5,8,10H,1-3,6-7,9H2
InChIKeyLMJUIHOXVBHDRI-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.93
Rot. Bonds4

About 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone

1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone (PubChem CID 113318636) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone
PubChem CID113318636
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone
SMILESO=C(CS(=O)c1ccc2c(c1)OCCCO2)C1CC1
InChIInChI=1S/C14H16O4S/c15-12(10-2-3-10)9-19(16)11-4-5-13-14(8-11)18-7-1-6-17-13/h4-5,8,10H,1-3,6-7,9H2
InChIKeyLMJUIHOXVBHDRI-UHFFFAOYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone
CID 115479414
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444
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
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
CID 130948581
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
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one
CID 115480448
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole
CID 86798713
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanamine
CID 115479181
cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 43159932

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone?
The IUPAC name of 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone (CID 113318636) is 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone.
What is the SMILES notation for 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone?
The canonical SMILES for 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone is O=C(CS(=O)c1ccc2c(c1)OCCCO2)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone?
The InChIKey is LMJUIHOXVBHDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c15-12(10-2-3-10)9-19(16)11-4-5-13-14(8-11)18-7-1-6-17-13/h4-5,8,10H,1-3,6-7,9H2.
What are the key properties of 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone?
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone has a molecular weight of 280.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone is sourced from PubChem (CID 113318636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).