2-methyl-1,3-oxathiolane-2-carbaldehyde

C5H8O2S — CID 15537161

IUPAC2-methyl-1,3-oxathiolane-2-carbaldehyde
SMILESCC1(C=O)OCCS1
InChIInChI=1S/C5H8O2S/c1-5(4-6)7-2-3-8-5/h4H,2-3H2,1H3
InChIKeyUQCRNVCZDBAXMP-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.66
Rot. Bonds1

About 2-methyl-1,3-oxathiolane-2-carbaldehyde

2-methyl-1,3-oxathiolane-2-carbaldehyde (PubChem CID 15537161) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 2-methyl-1,3-oxathiolane-2-carbaldehyde.

Molecular Properties

Compound Name2-methyl-1,3-oxathiolane-2-carbaldehyde
PubChem CID15537161
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name2-methyl-1,3-oxathiolane-2-carbaldehyde
SMILESCC1(C=O)OCCS1
InChIInChI=1S/C5H8O2S/c1-5(4-6)7-2-3-8-5/h4H,2-3H2,1H3
InChIKeyUQCRNVCZDBAXMP-UHFFFAOYSA-N
XLogP0.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-Oxathiolane, 2-acetyl-2-methyl-
CID 538803
2-Ethoxy-3-butylthio-propanal
CID 13552700
2-Ethoxy-2-butylthiopropanal
CID 13552701
Glyoxal diethyl monothioacetal
CID 129809559
1-(1,3-Oxathiolan-2-yl)ethan-1-one
CID 12622844
2-Methoxy-2-methylsulfanylpropanal
CID 12935815
2-Hydroxyethylthio-2-ethoxypropanal
CID 15537160
2-Ethylsulfanyl-2-methoxypropanal
CID 134989053
3-Propan-2-yloxythiolan-2-one
CID 13351260
1,3-Oxathiolane-2-carbaldehyde
CID 17952124
2,2-Dimethyl-1,3-oxathiolane-5-carbaldehyde
CID 20673542
2-Methoxy-2-(3-oxobutylsulfanyl)acetaldehyde
CID 88733978

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-oxathiolane-2-carbaldehyde?
The IUPAC name of 2-methyl-1,3-oxathiolane-2-carbaldehyde (CID 15537161) is 2-methyl-1,3-oxathiolane-2-carbaldehyde.
What is the SMILES notation for 2-methyl-1,3-oxathiolane-2-carbaldehyde?
The canonical SMILES for 2-methyl-1,3-oxathiolane-2-carbaldehyde is CC1(C=O)OCCS1.
What is the InChIKey of 2-methyl-1,3-oxathiolane-2-carbaldehyde?
The InChIKey is UQCRNVCZDBAXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-5(4-6)7-2-3-8-5/h4H,2-3H2,1H3.
What are the key properties of 2-methyl-1,3-oxathiolane-2-carbaldehyde?
2-methyl-1,3-oxathiolane-2-carbaldehyde has a molecular weight of 132.18 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-oxathiolane-2-carbaldehyde is sourced from PubChem (CID 15537161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).