[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine

C15H17N3O2S — CID 115480164

IUPAC[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine
SMILESNNc1ccc(CSc2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C15H17N3O2S/c16-18-15-5-2-11(9-17-15)10-21-12-3-4-13-14(8-12)20-7-1-6-19-13/h2-5,8-9H,1,6-7,10,16H2,(H,17,18)
InChIKeyFXQDTPVNLRQXHE-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.82
Rot. Bonds4

About [5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine

[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine (PubChem CID 115480164) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is [5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine.

Molecular Properties

Compound Name[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine
PubChem CID115480164
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine
SMILESNNc1ccc(CSc2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C15H17N3O2S/c16-18-15-5-2-11(9-17-15)10-21-12-3-4-13-14(8-12)20-7-1-6-19-13/h2-5,8-9H,1,6-7,10,16H2,(H,17,18)
InChIKeyFXQDTPVNLRQXHE-UHFFFAOYSA-N
XLogP2.82
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine?
The IUPAC name of [5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine (CID 115480164) is [5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine.
What is the SMILES notation for [5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine?
The canonical SMILES for [5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine is NNc1ccc(CSc2ccc3c(c2)OCCCO3)cn1.
What is the InChIKey of [5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine?
The InChIKey is FXQDTPVNLRQXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c16-18-15-5-2-11(9-17-15)10-21-12-3-4-13-14(8-12)20-7-1-6-19-13/h2-5,8-9H,1,6-7,10,16H2,(H,17,18).
What are the key properties of [5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine?
[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine has a molecular weight of 303.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine is sourced from PubChem (CID 115480164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).