2-(1,1-dioxothiolan-3-yl)-2-methoxyacetaldehyde

C7H12O4S — CID 115019035

IUPAC2-(1,1-dioxothiolan-3-yl)-2-methoxyacetaldehyde
SMILESCOC(C=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H12O4S/c1-11-7(4-8)6-2-3-12(9,10)5-6/h4,6-7H,2-3,5H2,1H3
InChIKeyZITCOYFCKHRMHZ-UHFFFAOYSA-N
MW192.24 g/mol
LogP-0.37
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-2-methoxyacetaldehyde

2-(1,1-dioxothiolan-3-yl)-2-methoxyacetaldehyde (PubChem CID 115019035) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-methoxyacetaldehyde.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-methoxyacetaldehyde
PubChem CID115019035
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-methoxyacetaldehyde
SMILESCOC(C=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H12O4S/c1-11-7(4-8)6-2-3-12(9,10)5-6/h4,6-7H,2-3,5H2,1H3
InChIKeyZITCOYFCKHRMHZ-UHFFFAOYSA-N
XLogP-0.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.37
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-dioxothian-4-yl)-2-methoxyacetaldehyde
CID 115024689
(2R)-2-cyclopropyl-2-methoxyacetaldehyde
CID 124547234
O-[1-(1,1-dioxothiolan-3-yl)ethyl]hydroxylamine
CID 117104622
(2S)-2-methoxy-2-(oxan-4-yl)acetaldehyde
CID 124709657
(2R)-2-methoxy-2-[(3S)-oxolan-3-yl]acetaldehyde
CID 125041775
2-(1,1-dioxothiolan-3-yl)-3-methoxypropan-1-amine
CID 103984175
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide
CID 116502788
2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid
CID 103975911
3-(1,1-dioxothiolan-3-yl)-4-methylpentan-2-ol
CID 62913879
methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate
CID 117238483
1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine
CID 115336612

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-methoxyacetaldehyde?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-methoxyacetaldehyde (CID 115019035) is 2-(1,1-dioxothiolan-3-yl)-2-methoxyacetaldehyde.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-methoxyacetaldehyde?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-methoxyacetaldehyde is COC(C=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-methoxyacetaldehyde?
The InChIKey is ZITCOYFCKHRMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-11-7(4-8)6-2-3-12(9,10)5-6/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-methoxyacetaldehyde?
2-(1,1-dioxothiolan-3-yl)-2-methoxyacetaldehyde has a molecular weight of 192.24 g/mol, XLogP of -0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-methoxyacetaldehyde is sourced from PubChem (CID 115019035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).