2-(1,4-oxathian-2-yloxy)propane-1,1-diol

C7H14O4S — CID 67690441

IUPAC2-(1,4-oxathian-2-yloxy)propane-1,1-diol
SMILESCC(OC1CSCCO1)C(O)O
InChIInChI=1S/C7H14O4S/c1-5(7(8)9)11-6-4-12-3-2-10-6/h5-9H,2-4H2,1H3
InChIKeyNGDWUVSFWUJORS-UHFFFAOYSA-N
MW194.25 g/mol
LogP-0.21
Rot. Bonds3

About 2-(1,4-oxathian-2-yloxy)propane-1,1-diol

2-(1,4-oxathian-2-yloxy)propane-1,1-diol (PubChem CID 67690441) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-(1,4-oxathian-2-yloxy)propane-1,1-diol.

Molecular Properties

Compound Name2-(1,4-oxathian-2-yloxy)propane-1,1-diol
PubChem CID67690441
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name2-(1,4-oxathian-2-yloxy)propane-1,1-diol
SMILESCC(OC1CSCCO1)C(O)O
InChIInChI=1S/C7H14O4S/c1-5(7(8)9)11-6-4-12-3-2-10-6/h5-9H,2-4H2,1H3
InChIKeyNGDWUVSFWUJORS-UHFFFAOYSA-N
XLogP-0.21
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(1,4-oxathian-2-yloxy)propane-1,1-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Hydroxy-3-methyl-3-ethoxy-1,4-oxathiane
CID 15537159
[(2R,6S)-6-methoxy-4-oxo-1,4-oxathian-2-yl]methanol
CID 129654589
(2s,6r)-6-hydroxymethyl-2-methoxy-1,4-oxathian-S-oxid
CID 23262054
3,6-Dimethyl-1,4-oxathian-2-ol
CID 58183486
3,5,6-Trimethyl-1,4-oxathian-2-ol
CID 58183635
(4R,5R)-4-[ethoxy(ethylsulfanyl)methyl]-2-methyl-1,3-dioxan-5-ol
CID 91172184
2-(Propylsulfanylmethyl)-1,3-dioxane-4,5-diol
CID 126760190
2-[2,3-Dihydroxy-1-[2-(trimethyl-lambda4-sulfanyl)ethoxy]propoxy]butane-1,3-diol
CID 145311583
[(2S,6S)-6-methoxy-1,4-oxathian-2-yl]methanol
CID 23262042
[(2R,6S)-6-methoxy-1,4-oxathian-2-yl]methanol
CID 23262043
[(2S,6S)-6-methoxy-4-oxo-1,4-oxathian-2-yl]methanol
CID 23262053
3-(3,3-Diethoxypropylsulfanyl)propane-1,2-diol
CID 79670237

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxathian-2-yloxy)propane-1,1-diol?
The IUPAC name of 2-(1,4-oxathian-2-yloxy)propane-1,1-diol (CID 67690441) is 2-(1,4-oxathian-2-yloxy)propane-1,1-diol.
What is the SMILES notation for 2-(1,4-oxathian-2-yloxy)propane-1,1-diol?
The canonical SMILES for 2-(1,4-oxathian-2-yloxy)propane-1,1-diol is CC(OC1CSCCO1)C(O)O.
What is the InChIKey of 2-(1,4-oxathian-2-yloxy)propane-1,1-diol?
The InChIKey is NGDWUVSFWUJORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-5(7(8)9)11-6-4-12-3-2-10-6/h5-9H,2-4H2,1H3.
What are the key properties of 2-(1,4-oxathian-2-yloxy)propane-1,1-diol?
2-(1,4-oxathian-2-yloxy)propane-1,1-diol has a molecular weight of 194.25 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxathian-2-yloxy)propane-1,1-diol is sourced from PubChem (CID 67690441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).