2-(2,3-dihydroxypropylsulfanyl)acetaldehyde

C5H10O3S — CID 79670876

IUPAC2-(2,3-dihydroxypropylsulfanyl)acetaldehyde
SMILESO=CCSCC(O)CO
InChIInChI=1S/C5H10O3S/c6-1-2-9-4-5(8)3-7/h1,5,7-8H,2-4H2
InChIKeyXGNQAOAWYXVVCN-UHFFFAOYSA-N
MW150.20 g/mol
LogP-0.73
Rot. Bonds5

About 2-(2,3-dihydroxypropylsulfanyl)acetaldehyde

2-(2,3-dihydroxypropylsulfanyl)acetaldehyde (PubChem CID 79670876) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)acetaldehyde.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)acetaldehyde
PubChem CID79670876
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)acetaldehyde
SMILESO=CCSCC(O)CO
InChIInChI=1S/C5H10O3S/c6-1-2-9-4-5(8)3-7/h1,5,7-8H,2-4H2
InChIKeyXGNQAOAWYXVVCN-UHFFFAOYSA-N
XLogP-0.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)acetaldehyde?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)acetaldehyde (CID 79670876) is 2-(2,3-dihydroxypropylsulfanyl)acetaldehyde.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)acetaldehyde?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)acetaldehyde is O=CCSCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)acetaldehyde?
The InChIKey is XGNQAOAWYXVVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S/c6-1-2-9-4-5(8)3-7/h1,5,7-8H,2-4H2.
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)acetaldehyde?
2-(2,3-dihydroxypropylsulfanyl)acetaldehyde has a molecular weight of 150.20 g/mol, XLogP of -0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)acetaldehyde is sourced from PubChem (CID 79670876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).