2-(1,1,4-trihydroxythian-4-yl)acetaldehyde

C7H14O4S — CID 118435762

IUPAC2-(1,1,4-trihydroxythian-4-yl)acetaldehyde
SMILESO=CCC1(O)CCS(O)(O)CC1
InChIInChI=1S/C7H14O4S/c8-4-1-7(9)2-5-12(10,11)6-3-7/h4,9-11H,1-3,5-6H2
InChIKeyZJQXXSNXGTYQMT-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.85
Rot. Bonds2

About 2-(1,1,4-trihydroxythian-4-yl)acetaldehyde

2-(1,1,4-trihydroxythian-4-yl)acetaldehyde (PubChem CID 118435762) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-(1,1,4-trihydroxythian-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1,1,4-trihydroxythian-4-yl)acetaldehyde
PubChem CID118435762
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name2-(1,1,4-trihydroxythian-4-yl)acetaldehyde
SMILESO=CCC1(O)CCS(O)(O)CC1
InChIInChI=1S/C7H14O4S/c8-4-1-7(9)2-5-12(10,11)6-3-7/h4,9-11H,1-3,5-6H2
InChIKeyZJQXXSNXGTYQMT-UHFFFAOYSA-N
XLogP0.85
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,4-trihydroxythian-4-yl)acetaldehyde?
The IUPAC name of 2-(1,1,4-trihydroxythian-4-yl)acetaldehyde (CID 118435762) is 2-(1,1,4-trihydroxythian-4-yl)acetaldehyde.
What is the SMILES notation for 2-(1,1,4-trihydroxythian-4-yl)acetaldehyde?
The canonical SMILES for 2-(1,1,4-trihydroxythian-4-yl)acetaldehyde is O=CCC1(O)CCS(O)(O)CC1.
What is the InChIKey of 2-(1,1,4-trihydroxythian-4-yl)acetaldehyde?
The InChIKey is ZJQXXSNXGTYQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c8-4-1-7(9)2-5-12(10,11)6-3-7/h4,9-11H,1-3,5-6H2.
What are the key properties of 2-(1,1,4-trihydroxythian-4-yl)acetaldehyde?
2-(1,1,4-trihydroxythian-4-yl)acetaldehyde has a molecular weight of 194.25 g/mol, XLogP of 0.85, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,4-trihydroxythian-4-yl)acetaldehyde is sourced from PubChem (CID 118435762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).