1,1,2-trioxothiane-4-carbaldehyde

C6H8O4S — CID 87798845

IUPAC1,1,2-trioxothiane-4-carbaldehyde
SMILESO=CC1CCS(=O)(=O)C(=O)C1
InChIInChI=1S/C6H8O4S/c7-4-5-1-2-11(9,10)6(8)3-5/h4-5H,1-3H2
InChIKeyFVLHBJKIALCFCM-UHFFFAOYSA-N
MW176.19 g/mol
LogP-0.46
Rot. Bonds1

About 1,1,2-trioxothiane-4-carbaldehyde

1,1,2-trioxothiane-4-carbaldehyde (PubChem CID 87798845) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is 1,1,2-trioxothiane-4-carbaldehyde.

Molecular Properties

Compound Name1,1,2-trioxothiane-4-carbaldehyde
PubChem CID87798845
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Name1,1,2-trioxothiane-4-carbaldehyde
SMILESO=CC1CCS(=O)(=O)C(=O)C1
InChIInChI=1S/C6H8O4S/c7-4-5-1-2-11(9,10)6(8)3-5/h4-5H,1-3H2
InChIKeyFVLHBJKIALCFCM-UHFFFAOYSA-N
XLogP-0.46
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,2-trioxothiane-4-carbaldehyde 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

3,4-dihydroxycyclohex-3-ene-1-carbaldehyde
CID 89008374
sodium;boranuide;cyclopropanecarbaldehyde
CID 174059838
cyclodecanecarbaldehyde
CID 13240747
cyclohexane-1,4-dicarbaldehyde;ethene
CID 155579013
cyclooctane-1,5-dicarbaldehyde
CID 18542113
1-methyl-7-oxoazepane-4-carbaldehyde
CID 144521999
4-methylidenecyclohexane-1-carbaldehyde
CID 15818136
cis-(1S,2R)-cyclobutane-1,2-dicarbaldehyde
CID 59901887
cyclooctane-1,4-dicarbaldehyde
CID 19884381
cyclopentadecane-1,5-dicarbaldehyde
CID 135390185
4-cyclopropylcyclohexane-1-carbaldehyde
CID 149055202
molecular hydrogen;(3S)-5-oxopyrrolidine-3-carbaldehyde
CID 143745892

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trioxothiane-4-carbaldehyde?
The IUPAC name of 1,1,2-trioxothiane-4-carbaldehyde (CID 87798845) is 1,1,2-trioxothiane-4-carbaldehyde.
What is the SMILES notation for 1,1,2-trioxothiane-4-carbaldehyde?
The canonical SMILES for 1,1,2-trioxothiane-4-carbaldehyde is O=CC1CCS(=O)(=O)C(=O)C1.
What is the InChIKey of 1,1,2-trioxothiane-4-carbaldehyde?
The InChIKey is FVLHBJKIALCFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4S/c7-4-5-1-2-11(9,10)6(8)3-5/h4-5H,1-3H2.
What are the key properties of 1,1,2-trioxothiane-4-carbaldehyde?
1,1,2-trioxothiane-4-carbaldehyde has a molecular weight of 176.19 g/mol, XLogP of -0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trioxothiane-4-carbaldehyde is sourced from PubChem (CID 87798845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).