1,3-dioxane-5-thiol

C4H8O2S — CID 87525792

IUPAC1,3-dioxane-5-thiol
SMILESSC1COCOC1
InChIInChI=1S/C4H8O2S/c7-4-1-5-3-6-2-4/h4,7H,1-3H2
InChIKeyVJKIQSXKUZEBPJ-UHFFFAOYSA-N
MW120.17 g/mol
LogP0.29
Rot. Bonds

About 1,3-dioxane-5-thiol

1,3-dioxane-5-thiol (PubChem CID 87525792) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is 1,3-dioxane-5-thiol.

Molecular Properties

Compound Name1,3-dioxane-5-thiol
PubChem CID87525792
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC Name1,3-dioxane-5-thiol
SMILESSC1COCOC1
InChIInChI=1S/C4H8O2S/c7-4-1-5-3-6-2-4/h4,7H,1-3H2
InChIKeyVJKIQSXKUZEBPJ-UHFFFAOYSA-N
XLogP0.29
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxane-5-thiol?
The IUPAC name of 1,3-dioxane-5-thiol (CID 87525792) is 1,3-dioxane-5-thiol.
What is the SMILES notation for 1,3-dioxane-5-thiol?
The canonical SMILES for 1,3-dioxane-5-thiol is SC1COCOC1.
What is the InChIKey of 1,3-dioxane-5-thiol?
The InChIKey is VJKIQSXKUZEBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c7-4-1-5-3-6-2-4/h4,7H,1-3H2.
What are the key properties of 1,3-dioxane-5-thiol?
1,3-dioxane-5-thiol has a molecular weight of 120.17 g/mol, XLogP of 0.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxane-5-thiol is sourced from PubChem (CID 87525792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).