2-methoxyethanethial

C3H6OS — CID 18769820

IUPAC2-methoxyethanethial
SMILESCOCC=S
InChIInChI=1S/C3H6OS/c1-4-2-3-5/h3H,2H2,1H3
InChIKeyNDPPLTKZUKPELY-UHFFFAOYSA-N
MW90.15 g/mol
LogP0.63
Rot. Bonds2

About 2-methoxyethanethial

2-methoxyethanethial (PubChem CID 18769820) has the molecular formula C3H6OS and a molecular weight of 90.15 g/mol. Its IUPAC name is 2-methoxyethanethial.

Molecular Properties

Compound Name2-methoxyethanethial
PubChem CID18769820
Molecular FormulaC3H6OS
Molecular Weight90.15 g/mol
Exact Mass90.01
IUPAC Name2-methoxyethanethial
SMILESCOCC=S
InChIInChI=1S/C3H6OS/c1-4-2-3-5/h3H,2H2,1H3
InChIKeyNDPPLTKZUKPELY-UHFFFAOYSA-N
XLogP0.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.15
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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but-1-ene;3-methoxyprop-1-ene
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1,1-dimethoxyethane;2-methoxyacetaldehyde
CID 87085944
(Z)-N,2-dimethoxyethanimine;2-methoxyacetaldehyde
CID 54355769
2-sulfanylideneethyl N-methylcarbamate
CID 22381418
4-methoxybut-2-en-2-olate
CID 58028382
(E)-1-methoxyhex-2-ene
CID 5366215
2-sulfanylideneethyl carbamate
CID 19797136

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethanethial?
The IUPAC name of 2-methoxyethanethial (CID 18769820) is 2-methoxyethanethial.
What is the SMILES notation for 2-methoxyethanethial?
The canonical SMILES for 2-methoxyethanethial is COCC=S.
What is the InChIKey of 2-methoxyethanethial?
The InChIKey is NDPPLTKZUKPELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6OS/c1-4-2-3-5/h3H,2H2,1H3.
What are the key properties of 2-methoxyethanethial?
2-methoxyethanethial has a molecular weight of 90.15 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethanethial is sourced from PubChem (CID 18769820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).