3-(diazomethylsulfonyl)-4-methylpent-1-ene

C7H12N2O2S — CID 175235824

IUPAC3-(diazomethylsulfonyl)-4-methylpent-1-ene
SMILESC=CC(C(C)C)S(=O)(=O)C=[N+]=[N-]
InChIInChI=1S/C7H12N2O2S/c1-4-7(6(2)3)12(10,11)5-9-8/h4-7H,1H2,2-3H3
InChIKeyHKVFGGNMSBJCAD-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.87
Rot. Bonds4

About 3-(diazomethylsulfonyl)-4-methylpent-1-ene

3-(diazomethylsulfonyl)-4-methylpent-1-ene (PubChem CID 175235824) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 3-(diazomethylsulfonyl)-4-methylpent-1-ene.

Molecular Properties

Compound Name3-(diazomethylsulfonyl)-4-methylpent-1-ene
PubChem CID175235824
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name3-(diazomethylsulfonyl)-4-methylpent-1-ene
SMILESC=CC(C(C)C)S(=O)(=O)C=[N+]=[N-]
InChIInChI=1S/C7H12N2O2S/c1-4-7(6(2)3)12(10,11)5-9-8/h4-7H,1H2,2-3H3
InChIKeyHKVFGGNMSBJCAD-UHFFFAOYSA-N
XLogP0.87
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(diazomethylsulfonyl)-4-methylpent-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(diazomethylsulfonyl)-4-methylpent-1-ene?
The IUPAC name of 3-(diazomethylsulfonyl)-4-methylpent-1-ene (CID 175235824) is 3-(diazomethylsulfonyl)-4-methylpent-1-ene.
What is the SMILES notation for 3-(diazomethylsulfonyl)-4-methylpent-1-ene?
The canonical SMILES for 3-(diazomethylsulfonyl)-4-methylpent-1-ene is C=CC(C(C)C)S(=O)(=O)C=[N+]=[N-].
What is the InChIKey of 3-(diazomethylsulfonyl)-4-methylpent-1-ene?
The InChIKey is HKVFGGNMSBJCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-4-7(6(2)3)12(10,11)5-9-8/h4-7H,1H2,2-3H3.
What are the key properties of 3-(diazomethylsulfonyl)-4-methylpent-1-ene?
3-(diazomethylsulfonyl)-4-methylpent-1-ene has a molecular weight of 188.25 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diazomethylsulfonyl)-4-methylpent-1-ene is sourced from PubChem (CID 175235824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).