ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate

C13H15FO4S — CID 79356502

IUPACethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15FO4S/c1-2-16-13(15)12(14)19-9-4-5-10-11(8-9)18-7-3-6-17-10/h4-5,8,12H,2-3,6-7H2,1H3
InChIKeyQQYUVWYTMGDCNX-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.80
Rot. Bonds4

About ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate

ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate (PubChem CID 79356502) has the molecular formula C13H15FO4S and a molecular weight of 286.32 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate
PubChem CID79356502
Molecular FormulaC13H15FO4S
Molecular Weight286.32 g/mol
Exact Mass286.07
IUPAC Nameethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15FO4S/c1-2-16-13(15)12(14)19-9-4-5-10-11(8-9)18-7-3-6-17-10/h4-5,8,12H,2-3,6-7H2,1H3
InChIKeyQQYUVWYTMGDCNX-UHFFFAOYSA-N
XLogP2.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid
CID 62212726
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide
CID 55212524
(2R)-N-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652669
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide
CID 115480134
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
CID 61342767
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine
CID 115480183
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide
CID 52527137
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid
CID 115480122
7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 112778503
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide
CID 7976615

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate (CID 79356502) is ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate is CCOC(=O)C(F)Sc1ccc2c(c1)OCCCO2.
What is the InChIKey of ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate?
The InChIKey is QQYUVWYTMGDCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4S/c1-2-16-13(15)12(14)19-9-4-5-10-11(8-9)18-7-3-6-17-10/h4-5,8,12H,2-3,6-7H2,1H3.
What are the key properties of ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate?
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate has a molecular weight of 286.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate is sourced from PubChem (CID 79356502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).