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

C13H18N2O3S — CID 55212524

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide
SMILESCC(CC(=O)NN)Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H18N2O3S/c1-9(7-13(16)15-14)19-10-3-4-11-12(8-10)18-6-2-5-17-11/h3-4,8-9H,2,5-7,14H2,1H3,(H,15,16)
InChIKeyBDHSGAIYVPCTJW-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.71
Rot. Bonds4

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide (PubChem CID 55212524) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide
PubChem CID55212524
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide
SMILESCC(CC(=O)NN)Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H18N2O3S/c1-9(7-13(16)15-14)19-10-3-4-11-12(8-10)18-6-2-5-17-11/h3-4,8-9H,2,5-7,14H2,1H3,(H,15,16)
InChIKeyBDHSGAIYVPCTJW-UHFFFAOYSA-N
XLogP1.71
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
(2R)-N-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652669
1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol
CID 115480515
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
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide
CID 7976615
(2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652538
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide
CID 115480134
3-(4-methylsulfonylphenyl)sulfanylbutanehydrazide
CID 63591345
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide
CID 116843838

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide (CID 55212524) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide is CC(CC(=O)NN)Sc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide?
The InChIKey is BDHSGAIYVPCTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9(7-13(16)15-14)19-10-3-4-11-12(8-10)18-6-2-5-17-11/h3-4,8-9H,2,5-7,14H2,1H3,(H,15,16).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide has a molecular weight of 282.36 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide is sourced from PubChem (CID 55212524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).