2,2-dimethyl-1,3-oxathiolane-5-carbaldehyde

C6H10O2S — CID 20673542

IUPAC2,2-dimethyl-1,3-oxathiolane-5-carbaldehyde
SMILESCC1(C)OC(C=O)CS1
InChIInChI=1S/C6H10O2S/c1-6(2)8-5(3-7)4-9-6/h3,5H,4H2,1-2H3
InChIKeyJOKNCEAWGHZDFZ-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.05
Rot. Bonds1

About 2,2-dimethyl-1,3-oxathiolane-5-carbaldehyde

2,2-dimethyl-1,3-oxathiolane-5-carbaldehyde (PubChem CID 20673542) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-oxathiolane-5-carbaldehyde.

Molecular Properties

Compound Name2,2-dimethyl-1,3-oxathiolane-5-carbaldehyde
PubChem CID20673542
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name2,2-dimethyl-1,3-oxathiolane-5-carbaldehyde
SMILESCC1(C)OC(C=O)CS1
InChIInChI=1S/C6H10O2S/c1-6(2)8-5(3-7)4-9-6/h3,5H,4H2,1-2H3
InChIKeyJOKNCEAWGHZDFZ-UHFFFAOYSA-N
XLogP1.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,3-oxathiolane-5-carbaldehyde?
The IUPAC name of 2,2-dimethyl-1,3-oxathiolane-5-carbaldehyde (CID 20673542) is 2,2-dimethyl-1,3-oxathiolane-5-carbaldehyde.
What is the SMILES notation for 2,2-dimethyl-1,3-oxathiolane-5-carbaldehyde?
The canonical SMILES for 2,2-dimethyl-1,3-oxathiolane-5-carbaldehyde is CC1(C)OC(C=O)CS1.
What is the InChIKey of 2,2-dimethyl-1,3-oxathiolane-5-carbaldehyde?
The InChIKey is JOKNCEAWGHZDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-6(2)8-5(3-7)4-9-6/h3,5H,4H2,1-2H3.
What are the key properties of 2,2-dimethyl-1,3-oxathiolane-5-carbaldehyde?
2,2-dimethyl-1,3-oxathiolane-5-carbaldehyde has a molecular weight of 146.21 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-oxathiolane-5-carbaldehyde is sourced from PubChem (CID 20673542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).