4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid

C14H18O4S — CID 62212726

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid
SMILESCC(CCC(=O)O)Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18O4S/c1-10(3-6-14(15)16)19-11-4-5-12-13(9-11)18-8-2-7-17-12/h4-5,9-10H,2-3,6-8H2,1H3,(H,15,16)
InChIKeyUCSBXGAZLYEVFA-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.19
Rot. Bonds5

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid (PubChem CID 62212726) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid
PubChem CID62212726
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid
SMILESCC(CCC(=O)O)Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18O4S/c1-10(3-6-14(15)16)19-11-4-5-12-13(9-11)18-8-2-7-17-12/h4-5,9-10H,2-3,6-8H2,1H3,(H,15,16)
InChIKeyUCSBXGAZLYEVFA-UHFFFAOYSA-N
XLogP3.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide
CID 55212524
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile
CID 113318553
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate
CID 79356502
1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol
CID 115480515
4-(3,4-difluorophenyl)sulfanylpentanoic acid
CID 62215056
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine
CID 115480183
7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 112778503
(2R)-N-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652669
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide
CID 7976615
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide
CID 52527137
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
CID 119351117

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid (CID 62212726) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid is CC(CCC(=O)O)Sc1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid?
The InChIKey is UCSBXGAZLYEVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-10(3-6-14(15)16)19-11-4-5-12-13(9-11)18-8-2-7-17-12/h4-5,9-10H,2-3,6-8H2,1H3,(H,15,16).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid has a molecular weight of 282.36 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid is sourced from PubChem (CID 62212726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).