ethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate

C9H14N2O3S — CID 175230560

IUPACethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate
SMILESC#CCCC1(CCS(=O)(=O)OCC)N=N1
InChIInChI=1S/C9H14N2O3S/c1-3-5-6-9(10-11-9)7-8-15(12,13)14-4-2/h1H,4-8H2,2H3
InChIKeyAXSJXMJZOJOQNP-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.32
Rot. Bonds7

About ethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate

ethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate (PubChem CID 175230560) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is ethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate.

Molecular Properties

Compound Nameethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate
PubChem CID175230560
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Nameethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate
SMILESC#CCCC1(CCS(=O)(=O)OCC)N=N1
InChIInChI=1S/C9H14N2O3S/c1-3-5-6-9(10-11-9)7-8-15(12,13)14-4-2/h1H,4-8H2,2H3
InChIKeyAXSJXMJZOJOQNP-UHFFFAOYSA-N
XLogP1.32
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-but-3-ynyldiazirin-3-yl)ethyl trifluoromethanesulfonate
CID 146168119
3-but-3-ynyl-3-(2-iodoethyl)diazirine
CID 118987359
1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
CID 162696946
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine
CID 178035165
lithium 2-ethoxysulfonylethanesulfonate
CID 87764163
methyl but-3-yne-1-sulfonate
CID 174694777
sodium;hydride;prop-2-ynyl propane-1-sulfonate
CID 175482201
2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide
CID 139036221
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
ethyl nonane-1-sulfonate
CID 152681372

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate?
The IUPAC name of ethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate (CID 175230560) is ethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate.
What is the SMILES notation for ethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate?
The canonical SMILES for ethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate is C#CCCC1(CCS(=O)(=O)OCC)N=N1.
What is the InChIKey of ethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate?
The InChIKey is AXSJXMJZOJOQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-3-5-6-9(10-11-9)7-8-15(12,13)14-4-2/h1H,4-8H2,2H3.
What are the key properties of ethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate?
ethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate has a molecular weight of 230.29 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate is sourced from PubChem (CID 175230560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).