3-ethenoxyprop-2-enethial

C5H6OS — CID 91124600

IUPAC3-ethenoxyprop-2-enethial
SMILESC=COC=CC=S
InChIInChI=1S/C5H6OS/c1-2-6-4-3-5-7/h2-5H,1H2
InChIKeyOCQWSGMEFSFHJO-UHFFFAOYSA-N
MW114.17 g/mol
LogP1.66
Rot. Bonds3

About 3-ethenoxyprop-2-enethial

3-ethenoxyprop-2-enethial (PubChem CID 91124600) has the molecular formula C5H6OS and a molecular weight of 114.17 g/mol. Its IUPAC name is 3-ethenoxyprop-2-enethial.

Molecular Properties

Compound Name3-ethenoxyprop-2-enethial
PubChem CID91124600
Molecular FormulaC5H6OS
Molecular Weight114.17 g/mol
Exact Mass114.01
IUPAC Name3-ethenoxyprop-2-enethial
SMILESC=COC=CC=S
InChIInChI=1S/C5H6OS/c1-2-6-4-3-5-7/h2-5H,1H2
InChIKeyOCQWSGMEFSFHJO-UHFFFAOYSA-N
XLogP1.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-ethenoxybuta-1,3-diene
CID 56983443
CID 159014150
CID 159014150
1-chlorobuta-1,3-diene;ethenoxyethene
CID 174816216
acetylene;ethenoxyethene
CID 175367616
(E)-1-ethenoxybut-1-ene
CID 173170076
(E)-3-ethenoxyprop-2-enenitrile
CID 163756641
1,4-bis(2-ethenoxyethenyl)benzene
CID 168865053
ethenoxyethene;prop-1-ene
CID 22912569
ethenoxyethene;nitroxyl
CID 87932268
ethenoxyethene;silyloxysilane
CID 173176170
carbamodithioic acid;ethenoxyethene
CID 87921170
CID 174074799
CID 174074799

Frequently Asked Questions

What is the IUPAC name of 3-ethenoxyprop-2-enethial?
The IUPAC name of 3-ethenoxyprop-2-enethial (CID 91124600) is 3-ethenoxyprop-2-enethial.
What is the SMILES notation for 3-ethenoxyprop-2-enethial?
The canonical SMILES for 3-ethenoxyprop-2-enethial is C=COC=CC=S.
What is the InChIKey of 3-ethenoxyprop-2-enethial?
The InChIKey is OCQWSGMEFSFHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6OS/c1-2-6-4-3-5-7/h2-5H,1H2.
What are the key properties of 3-ethenoxyprop-2-enethial?
3-ethenoxyprop-2-enethial has a molecular weight of 114.17 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenoxyprop-2-enethial is sourced from PubChem (CID 91124600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).