1,3-dioxane-2,2-dithiol

C4H8O2S2 — CID 151294222

IUPAC1,3-dioxane-2,2-dithiol
SMILESSC1(S)OCCCO1
InChIInChI=1S/C4H8O2S2/c7-4(8)5-2-1-3-6-4/h7-8H,1-3H2
InChIKeyOBBGVEJEHFDSMA-UHFFFAOYSA-N
MW152.24 g/mol
LogP0.89
Rot. Bonds

About 1,3-dioxane-2,2-dithiol

1,3-dioxane-2,2-dithiol (PubChem CID 151294222) has the molecular formula C4H8O2S2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 1,3-dioxane-2,2-dithiol.

Molecular Properties

Compound Name1,3-dioxane-2,2-dithiol
PubChem CID151294222
Molecular FormulaC4H8O2S2
Molecular Weight152.24 g/mol
Exact Mass152.00
IUPAC Name1,3-dioxane-2,2-dithiol
SMILESSC1(S)OCCCO1
InChIInChI=1S/C4H8O2S2/c7-4(8)5-2-1-3-6-4/h7-8H,1-3H2
InChIKeyOBBGVEJEHFDSMA-UHFFFAOYSA-N
XLogP0.89
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxane-2,2-dithiol?
The IUPAC name of 1,3-dioxane-2,2-dithiol (CID 151294222) is 1,3-dioxane-2,2-dithiol.
What is the SMILES notation for 1,3-dioxane-2,2-dithiol?
The canonical SMILES for 1,3-dioxane-2,2-dithiol is SC1(S)OCCCO1.
What is the InChIKey of 1,3-dioxane-2,2-dithiol?
The InChIKey is OBBGVEJEHFDSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S2/c7-4(8)5-2-1-3-6-4/h7-8H,1-3H2.
What are the key properties of 1,3-dioxane-2,2-dithiol?
1,3-dioxane-2,2-dithiol has a molecular weight of 152.24 g/mol, XLogP of 0.89, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxane-2,2-dithiol is sourced from PubChem (CID 151294222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).