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

C13H15NO2S — CID 113318553

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile
SMILESCC(CC#N)Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15NO2S/c1-10(5-6-14)17-11-3-4-12-13(9-11)16-8-2-7-15-12/h3-4,9-10H,2,5,7-8H2,1H3
InChIKeyFSRUPEDIYIDMMF-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.24
Rot. Bonds3

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile (PubChem CID 113318553) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile
PubChem CID113318553
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile
SMILESCC(CC#N)Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15NO2S/c1-10(5-6-14)17-11-3-4-12-13(9-11)16-8-2-7-15-12/h3-4,9-10H,2,5,7-8H2,1H3
InChIKeyFSRUPEDIYIDMMF-UHFFFAOYSA-N
XLogP3.24
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid
CID 62212726
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine
CID 115480183
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide
CID 55212524
1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol
CID 115480515
7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 112778503
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole
CID 95334974
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile
CID 115480092
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 115480048
(2S)-N-(2-cyanophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7976632
(2R)-N-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652669
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate
CID 79356502

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile (CID 113318553) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile is CC(CC#N)Sc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile?
The InChIKey is FSRUPEDIYIDMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-10(5-6-14)17-11-3-4-12-13(9-11)16-8-2-7-15-12/h3-4,9-10H,2,5,7-8H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile has a molecular weight of 249.34 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile is sourced from PubChem (CID 113318553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).