2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetaldehyde

C8H12O3S — CID 144540708

IUPAC2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetaldehyde
SMILESCC1(C)COC(=O)C1SCC=O
InChIInChI=1S/C8H12O3S/c1-8(2)5-11-7(10)6(8)12-4-3-9/h3,6H,4-5H2,1-2H3
InChIKeyWBBDZZIOZQFLLW-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.87
Rot. Bonds3

About 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetaldehyde

2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetaldehyde (PubChem CID 144540708) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetaldehyde.

Molecular Properties

Compound Name2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetaldehyde
PubChem CID144540708
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetaldehyde
SMILESCC1(C)COC(=O)C1SCC=O
InChIInChI=1S/C8H12O3S/c1-8(2)5-11-7(10)6(8)12-4-3-9/h3,6H,4-5H2,1-2H3
InChIKeyWBBDZZIOZQFLLW-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(Butylsulfanyl)oxolan-2-one
CID 57998446
S-[(3S,4S)-4-methyl-5-oxooxolan-3-yl] ethanethioate
CID 12118122
Methyl 3-methyl-5-oxothiolane-3-carboxylate
CID 21276495
[2-Methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate
CID 23561919
Tert-butyl 3-(2-oxoethylsulfanylmethyl)thiolane-3-carboxylate
CID 57320420
3-[(2R)-2-methyl-3-oxobutyl]sulfanyloxolan-2-one
CID 57704335
2-[2-(Thiolan-1-ium-1-yl)acetyl]oxyethyl 2,2-dimethylbutanoate
CID 57806000
Methyl 3-methylthiolane-3-carboxylate
CID 57911524
Methyl 3-(5-oxo-1,3-oxathiolan-2-yl)butanoate
CID 70197467
(2R,4R)-2-tert-butyl-4-ethyl-4-methyl-1,3-oxathiolan-5-one
CID 70931509
2-(4,4-Dimethyl-2-oxooxolan-3-yl)sulfanylacetic acid
CID 71292407
S-[(2-oxooxolan-3-yl)methyl] ethanethioate
CID 86134082

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetaldehyde?
The IUPAC name of 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetaldehyde (CID 144540708) is 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetaldehyde.
What is the SMILES notation for 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetaldehyde?
The canonical SMILES for 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetaldehyde is CC1(C)COC(=O)C1SCC=O.
What is the InChIKey of 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetaldehyde?
The InChIKey is WBBDZZIOZQFLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-8(2)5-11-7(10)6(8)12-4-3-9/h3,6H,4-5H2,1-2H3.
What are the key properties of 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetaldehyde?
2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetaldehyde has a molecular weight of 188.25 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetaldehyde is sourced from PubChem (CID 144540708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).