4-ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-1-ene

C12H22O2S — CID 87899820

IUPAC4-ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-1-ene
SMILESC=CC(COCC)SC(C=C)COCC
InChIInChI=1S/C12H22O2S/c1-5-11(9-13-7-3)15-12(6-2)10-14-8-4/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyKIWLJKIVLQMWEW-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.90
Rot. Bonds10

About 4-ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-1-ene

4-ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-1-ene (PubChem CID 87899820) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 4-ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-1-ene.

Molecular Properties

Compound Name4-ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-1-ene
PubChem CID87899820
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name4-ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-1-ene
SMILESC=CC(COCC)SC(C=C)COCC
InChIInChI=1S/C12H22O2S/c1-5-11(9-13-7-3)15-12(6-2)10-14-8-4/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyKIWLJKIVLQMWEW-UHFFFAOYSA-N
XLogP2.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-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 4-ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-1-ene?
The IUPAC name of 4-ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-1-ene (CID 87899820) is 4-ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-1-ene.
What is the SMILES notation for 4-ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-1-ene?
The canonical SMILES for 4-ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-1-ene is C=CC(COCC)SC(C=C)COCC.
What is the InChIKey of 4-ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-1-ene?
The InChIKey is KIWLJKIVLQMWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-5-11(9-13-7-3)15-12(6-2)10-14-8-4/h5-6,11-12H,1-2,7-10H2,3-4H3.
What are the key properties of 4-ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-1-ene?
4-ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-1-ene has a molecular weight of 230.37 g/mol, XLogP of 2.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-1-ene is sourced from PubChem (CID 87899820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).