1,3-oxathiolan-5-ylmethanediol

C4H8O3S — CID 67193768

IUPAC1,3-oxathiolan-5-ylmethanediol
SMILESOC(O)C1CSCO1
InChIInChI=1S/C4H8O3S/c5-4(6)3-1-8-2-7-3/h3-6H,1-2H2
InChIKeyCBXWBMOMLFZVGC-UHFFFAOYSA-N
MW136.17 g/mol
LogP-0.61
Rot. Bonds1

About 1,3-oxathiolan-5-ylmethanediol

1,3-oxathiolan-5-ylmethanediol (PubChem CID 67193768) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is 1,3-oxathiolan-5-ylmethanediol.

Molecular Properties

Compound Name1,3-oxathiolan-5-ylmethanediol
PubChem CID67193768
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Name1,3-oxathiolan-5-ylmethanediol
SMILESOC(O)C1CSCO1
InChIInChI=1S/C4H8O3S/c5-4(6)3-1-8-2-7-3/h3-6H,1-2H2
InChIKeyCBXWBMOMLFZVGC-UHFFFAOYSA-N
XLogP-0.61
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxathiolan-5-ylmethanediol?
The IUPAC name of 1,3-oxathiolan-5-ylmethanediol (CID 67193768) is 1,3-oxathiolan-5-ylmethanediol.
What is the SMILES notation for 1,3-oxathiolan-5-ylmethanediol?
The canonical SMILES for 1,3-oxathiolan-5-ylmethanediol is OC(O)C1CSCO1.
What is the InChIKey of 1,3-oxathiolan-5-ylmethanediol?
The InChIKey is CBXWBMOMLFZVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S/c5-4(6)3-1-8-2-7-3/h3-6H,1-2H2.
What are the key properties of 1,3-oxathiolan-5-ylmethanediol?
1,3-oxathiolan-5-ylmethanediol has a molecular weight of 136.17 g/mol, XLogP of -0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxathiolan-5-ylmethanediol is sourced from PubChem (CID 67193768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).