2,3-dihydroxythiane-3-carbaldehyde

C6H10O3S — CID 174781632

IUPAC2,3-dihydroxythiane-3-carbaldehyde
SMILESO=CC1(O)CCCSC1O
InChIInChI=1S/C6H10O3S/c7-4-6(9)2-1-3-10-5(6)8/h4-5,8-9H,1-3H2
InChIKeyXZOAQLCZEHTRJT-UHFFFAOYSA-N
MW162.21 g/mol
LogP-0.24
Rot. Bonds1

About 2,3-dihydroxythiane-3-carbaldehyde

2,3-dihydroxythiane-3-carbaldehyde (PubChem CID 174781632) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 2,3-dihydroxythiane-3-carbaldehyde.

Molecular Properties

Compound Name2,3-dihydroxythiane-3-carbaldehyde
PubChem CID174781632
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name2,3-dihydroxythiane-3-carbaldehyde
SMILESO=CC1(O)CCCSC1O
InChIInChI=1S/C6H10O3S/c7-4-6(9)2-1-3-10-5(6)8/h4-5,8-9H,1-3H2
InChIKeyXZOAQLCZEHTRJT-UHFFFAOYSA-N
XLogP-0.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
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 2,3-dihydroxythiane-3-carbaldehyde?
The IUPAC name of 2,3-dihydroxythiane-3-carbaldehyde (CID 174781632) is 2,3-dihydroxythiane-3-carbaldehyde.
What is the SMILES notation for 2,3-dihydroxythiane-3-carbaldehyde?
The canonical SMILES for 2,3-dihydroxythiane-3-carbaldehyde is O=CC1(O)CCCSC1O.
What is the InChIKey of 2,3-dihydroxythiane-3-carbaldehyde?
The InChIKey is XZOAQLCZEHTRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c7-4-6(9)2-1-3-10-5(6)8/h4-5,8-9H,1-3H2.
What are the key properties of 2,3-dihydroxythiane-3-carbaldehyde?
2,3-dihydroxythiane-3-carbaldehyde has a molecular weight of 162.21 g/mol, XLogP of -0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxythiane-3-carbaldehyde is sourced from PubChem (CID 174781632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).