4-[2-(oxetan-2-yl)ethoxy]but-3-ene-2-thiol

C9H16O2S — CID 152647434

IUPAC4-[2-(oxetan-2-yl)ethoxy]but-3-ene-2-thiol
SMILESCC(S)C=COCCC1CCO1
InChIInChI=1S/C9H16O2S/c1-8(12)2-5-10-6-3-9-4-7-11-9/h2,5,8-9,12H,3-4,6-7H2,1H3
InChIKeyZGVORUBKGMJBDO-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.01
Rot. Bonds5

About 4-[2-(oxetan-2-yl)ethoxy]but-3-ene-2-thiol

4-[2-(oxetan-2-yl)ethoxy]but-3-ene-2-thiol (PubChem CID 152647434) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 4-[2-(oxetan-2-yl)ethoxy]but-3-ene-2-thiol.

Molecular Properties

Compound Name4-[2-(oxetan-2-yl)ethoxy]but-3-ene-2-thiol
PubChem CID152647434
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name4-[2-(oxetan-2-yl)ethoxy]but-3-ene-2-thiol
SMILESCC(S)C=COCCC1CCO1
InChIInChI=1S/C9H16O2S/c1-8(12)2-5-10-6-3-9-4-7-11-9/h2,5,8-9,12H,3-4,6-7H2,1H3
InChIKeyZGVORUBKGMJBDO-UHFFFAOYSA-N
XLogP2.01
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxetan-2-yl)ethoxy]but-3-ene-2-thiol?
The IUPAC name of 4-[2-(oxetan-2-yl)ethoxy]but-3-ene-2-thiol (CID 152647434) is 4-[2-(oxetan-2-yl)ethoxy]but-3-ene-2-thiol.
What is the SMILES notation for 4-[2-(oxetan-2-yl)ethoxy]but-3-ene-2-thiol?
The canonical SMILES for 4-[2-(oxetan-2-yl)ethoxy]but-3-ene-2-thiol is CC(S)C=COCCC1CCO1.
What is the InChIKey of 4-[2-(oxetan-2-yl)ethoxy]but-3-ene-2-thiol?
The InChIKey is ZGVORUBKGMJBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-8(12)2-5-10-6-3-9-4-7-11-9/h2,5,8-9,12H,3-4,6-7H2,1H3.
What are the key properties of 4-[2-(oxetan-2-yl)ethoxy]but-3-ene-2-thiol?
4-[2-(oxetan-2-yl)ethoxy]but-3-ene-2-thiol has a molecular weight of 188.29 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxetan-2-yl)ethoxy]but-3-ene-2-thiol is sourced from PubChem (CID 152647434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).