1-oxothietane-3,3-diol

C3H6O3S — CID 175442478

IUPAC1-oxothietane-3,3-diol
SMILESO=S1CC(O)(O)C1
InChIInChI=1S/C3H6O3S/c4-3(5)1-7(6)2-3/h4-5H,1-2H2
InChIKeyOEGHTJXBPNVDLQ-UHFFFAOYSA-N
MW122.14 g/mol
LogP-1.57
Rot. Bonds

About 1-oxothietane-3,3-diol

1-oxothietane-3,3-diol (PubChem CID 175442478) has the molecular formula C3H6O3S and a molecular weight of 122.14 g/mol. Its IUPAC name is 1-oxothietane-3,3-diol.

Molecular Properties

Compound Name1-oxothietane-3,3-diol
PubChem CID175442478
Molecular FormulaC3H6O3S
Molecular Weight122.14 g/mol
Exact Mass122.00
IUPAC Name1-oxothietane-3,3-diol
SMILESO=S1CC(O)(O)C1
InChIInChI=1S/C3H6O3S/c4-3(5)1-7(6)2-3/h4-5H,1-2H2
InChIKeyOEGHTJXBPNVDLQ-UHFFFAOYSA-N
XLogP-1.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.14
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-oxothietane-3,3-diol?
The IUPAC name of 1-oxothietane-3,3-diol (CID 175442478) is 1-oxothietane-3,3-diol.
What is the SMILES notation for 1-oxothietane-3,3-diol?
The canonical SMILES for 1-oxothietane-3,3-diol is O=S1CC(O)(O)C1.
What is the InChIKey of 1-oxothietane-3,3-diol?
The InChIKey is OEGHTJXBPNVDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3S/c4-3(5)1-7(6)2-3/h4-5H,1-2H2.
What are the key properties of 1-oxothietane-3,3-diol?
1-oxothietane-3,3-diol has a molecular weight of 122.14 g/mol, XLogP of -1.57, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxothietane-3,3-diol is sourced from PubChem (CID 175442478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).