[1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylsulfonylbutan-2-yl]hydrazine

C14H22N2O3S — CID 114985283

IUPAC[1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylsulfonylbutan-2-yl]hydrazine
SMILESCC(C(CC1OCCc2ccccc21)NN)S(C)(=O)=O
InChIInChI=1S/C14H22N2O3S/c1-10(20(2,17)18)13(16-15)9-14-12-6-4-3-5-11(12)7-8-19-14/h3-6,10,13-14,16H,7-9,15H2,1-2H3
InChIKeyNUBZGRQUDZVZEX-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.96
Rot. Bonds5

About [1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylsulfonylbutan-2-yl]hydrazine

[1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylsulfonylbutan-2-yl]hydrazine (PubChem CID 114985283) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is [1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylsulfonylbutan-2-yl]hydrazine.

Molecular Properties

Compound Name[1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylsulfonylbutan-2-yl]hydrazine
PubChem CID114985283
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name[1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylsulfonylbutan-2-yl]hydrazine
SMILESCC(C(CC1OCCc2ccccc21)NN)S(C)(=O)=O
InChIInChI=1S/C14H22N2O3S/c1-10(20(2,17)18)13(16-15)9-14-12-6-4-3-5-11(12)7-8-19-14/h3-6,10,13-14,16H,7-9,15H2,1-2H3
InChIKeyNUBZGRQUDZVZEX-UHFFFAOYSA-N
XLogP0.96
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylsulfonylbutan-2-yl]hydrazine?
The IUPAC name of [1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylsulfonylbutan-2-yl]hydrazine (CID 114985283) is [1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylsulfonylbutan-2-yl]hydrazine.
What is the SMILES notation for [1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylsulfonylbutan-2-yl]hydrazine?
The canonical SMILES for [1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylsulfonylbutan-2-yl]hydrazine is CC(C(CC1OCCc2ccccc21)NN)S(C)(=O)=O.
What is the InChIKey of [1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylsulfonylbutan-2-yl]hydrazine?
The InChIKey is NUBZGRQUDZVZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-10(20(2,17)18)13(16-15)9-14-12-6-4-3-5-11(12)7-8-19-14/h3-6,10,13-14,16H,7-9,15H2,1-2H3.
What are the key properties of [1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylsulfonylbutan-2-yl]hydrazine?
[1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylsulfonylbutan-2-yl]hydrazine has a molecular weight of 298.41 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylsulfonylbutan-2-yl]hydrazine is sourced from PubChem (CID 114985283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).