2-(1,1-dioxothian-3-yl)-2-ethoxypropanal

C10H18O4S — CID 105494895

IUPAC2-(1,1-dioxothian-3-yl)-2-ethoxypropanal
SMILESCCOC(C)(C=O)C1CCCS(=O)(=O)C1
InChIInChI=1S/C10H18O4S/c1-3-14-10(2,8-11)9-5-4-6-15(12,13)7-9/h8-9H,3-7H2,1-2H3
InChIKeyIVXNJXLWKMAVQV-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.81
Rot. Bonds4

About 2-(1,1-dioxothian-3-yl)-2-ethoxypropanal

2-(1,1-dioxothian-3-yl)-2-ethoxypropanal (PubChem CID 105494895) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(1,1-dioxothian-3-yl)-2-ethoxypropanal.

Molecular Properties

Compound Name2-(1,1-dioxothian-3-yl)-2-ethoxypropanal
PubChem CID105494895
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name2-(1,1-dioxothian-3-yl)-2-ethoxypropanal
SMILESCCOC(C)(C=O)C1CCCS(=O)(=O)C1
InChIInChI=1S/C10H18O4S/c1-3-14-10(2,8-11)9-5-4-6-15(12,13)7-9/h8-9H,3-7H2,1-2H3
InChIKeyIVXNJXLWKMAVQV-UHFFFAOYSA-N
XLogP0.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973459
triethoxymethylcyclobutane
CID 64986091
ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116538085
3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide
CID 112592545
(2R)-2-cyclopropyl-2-methoxypropanal
CID 124706187
(3S)-3-ethoxythiolane 1,1-dioxide
CID 40511911
2-(1,1-dioxothiolan-3-yl)-2-methylpentan-1-ol
CID 66025467
diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate
CID 103972504
ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate
CID 63924377
2-amino-N-(1,1-dioxothian-3-yl)-2-methylbutanamide
CID 79811013
N-(3-methylpentan-3-yl)-1,1-dioxothiolan-3-amine
CID 103829133
2-(4-tert-butylphenyl)-N-[[(3S)-1,1-dioxothian-3-yl]methyl]propan-2-amine
CID 124844384

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-3-yl)-2-ethoxypropanal?
The IUPAC name of 2-(1,1-dioxothian-3-yl)-2-ethoxypropanal (CID 105494895) is 2-(1,1-dioxothian-3-yl)-2-ethoxypropanal.
What is the SMILES notation for 2-(1,1-dioxothian-3-yl)-2-ethoxypropanal?
The canonical SMILES for 2-(1,1-dioxothian-3-yl)-2-ethoxypropanal is CCOC(C)(C=O)C1CCCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothian-3-yl)-2-ethoxypropanal?
The InChIKey is IVXNJXLWKMAVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-3-14-10(2,8-11)9-5-4-6-15(12,13)7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-(1,1-dioxothian-3-yl)-2-ethoxypropanal?
2-(1,1-dioxothian-3-yl)-2-ethoxypropanal has a molecular weight of 234.32 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-3-yl)-2-ethoxypropanal is sourced from PubChem (CID 105494895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).