4-ethylideneoxane;4-ethylidenepyran;4-ethylidenethiane

C21H32O2S — CID 161432090

IUPAC4-ethylideneoxane;4-ethylidenepyran;4-ethylidenethiane
SMILESCC=C1C=COC=C1.CC=C1CCOCC1.CC=C1CCSCC1
InChIInChI=1S/C7H12O.C7H8O.C7H12S/c3*1-2-7-3-5-8-6-4-7/h2H,3-6H2,1H3;2-6H,1H3;2H,3-6H2,1H3
InChIKeyVYDSLGNWIKQPNO-UHFFFAOYSA-N
MW348.55 g/mol
LogP6.19
Rot. Bonds

About 4-ethylideneoxane;4-ethylidenepyran;4-ethylidenethiane

4-ethylideneoxane;4-ethylidenepyran;4-ethylidenethiane (PubChem CID 161432090) has the molecular formula C21H32O2S and a molecular weight of 348.55 g/mol. Its IUPAC name is 4-ethylideneoxane;4-ethylidenepyran;4-ethylidenethiane.

Molecular Properties

Compound Name4-ethylideneoxane;4-ethylidenepyran;4-ethylidenethiane
PubChem CID161432090
Molecular FormulaC21H32O2S
Molecular Weight348.55 g/mol
Exact Mass348.21
IUPAC Name4-ethylideneoxane;4-ethylidenepyran;4-ethylidenethiane
SMILESCC=C1C=COC=C1.CC=C1CCOCC1.CC=C1CCSCC1
InChIInChI=1S/C7H12O.C7H8O.C7H12S/c3*1-2-7-3-5-8-6-4-7/h2H,3-6H2,1H3;2-6H,1H3;2H,3-6H2,1H3
InChIKeyVYDSLGNWIKQPNO-UHFFFAOYSA-N
XLogP6.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.55
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene
CID 142070083
4-(4-Methoxy-2,3-dihydronaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium
CID 144582741

Frequently Asked Questions

What is the IUPAC name of 4-ethylideneoxane;4-ethylidenepyran;4-ethylidenethiane?
The IUPAC name of 4-ethylideneoxane;4-ethylidenepyran;4-ethylidenethiane (CID 161432090) is 4-ethylideneoxane;4-ethylidenepyran;4-ethylidenethiane.
What is the SMILES notation for 4-ethylideneoxane;4-ethylidenepyran;4-ethylidenethiane?
The canonical SMILES for 4-ethylideneoxane;4-ethylidenepyran;4-ethylidenethiane is CC=C1C=COC=C1.CC=C1CCOCC1.CC=C1CCSCC1.
What is the InChIKey of 4-ethylideneoxane;4-ethylidenepyran;4-ethylidenethiane?
The InChIKey is VYDSLGNWIKQPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C7H8O.C7H12S/c3*1-2-7-3-5-8-6-4-7/h2H,3-6H2,1H3;2-6H,1H3;2H,3-6H2,1H3.
What are the key properties of 4-ethylideneoxane;4-ethylidenepyran;4-ethylidenethiane?
4-ethylideneoxane;4-ethylidenepyran;4-ethylidenethiane has a molecular weight of 348.55 g/mol, XLogP of 6.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylideneoxane;4-ethylidenepyran;4-ethylidenethiane is sourced from PubChem (CID 161432090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).