methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate

C13H14O5S — CID 106436113

IUPACmethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate
SMILESCOC(=O)/C=C/S(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H14O5S/c1-16-13(14)5-8-19(15)10-3-4-11-12(9-10)18-7-2-6-17-11/h3-5,8-9H,2,6-7H2,1H3/b8-5+
InChIKeyZHSFCZAYEYEGRL-VMPITWQZSA-N
MW282.32 g/mol
LogP1.64
Rot. Bonds3

About methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate

methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate (PubChem CID 106436113) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate
PubChem CID106436113
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Namemethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate
SMILESCOC(=O)/C=C/S(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H14O5S/c1-16-13(14)5-8-19(15)10-3-4-11-12(9-10)18-7-2-6-17-11/h3-5,8-9H,2,6-7H2,1H3/b8-5+
InChIKeyZHSFCZAYEYEGRL-VMPITWQZSA-N
XLogP1.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate
CID 106436088
methyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate
CID 106435991
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one
CID 115480448
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
CID 130948581
butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate
CID 115479990
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone
CID 113318636
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
methyl 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)acetate
CID 115478735
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
methyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate
CID 47132568
N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide
CID 115480479

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate (CID 106436113) is methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate is COC(=O)/C=C/S(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate?
The InChIKey is ZHSFCZAYEYEGRL-VMPITWQZSA-N. The full InChI is InChI=1S/C13H14O5S/c1-16-13(14)5-8-19(15)10-3-4-11-12(9-10)18-7-2-6-17-11/h3-5,8-9H,2,6-7H2,1H3/b8-5+.
What are the key properties of methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate?
methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate has a molecular weight of 282.32 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate is sourced from PubChem (CID 106436113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).