1,3-dioxolane;dithiolane

C6H12O2S2 — CID 159036653

IUPAC1,3-dioxolane;dithiolane
SMILESC1COCO1.C1CSSC1
InChIInChI=1S/C3H6O2.C3H6S2/c1-2-5-3-4-1;1-2-4-5-3-1/h2*1-3H2
InChIKeyJVNPFRKFWIBLDE-UHFFFAOYSA-N
MW180.29 g/mol
LogP1.76
Rot. Bonds

About 1,3-dioxolane;dithiolane

1,3-dioxolane;dithiolane (PubChem CID 159036653) has the molecular formula C6H12O2S2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 1,3-dioxolane;dithiolane.

Molecular Properties

Compound Name1,3-dioxolane;dithiolane
PubChem CID159036653
Molecular FormulaC6H12O2S2
Molecular Weight180.29 g/mol
Exact Mass180.03
IUPAC Name1,3-dioxolane;dithiolane
SMILESC1COCO1.C1CSSC1
InChIInChI=1S/C3H6O2.C3H6S2/c1-2-5-3-4-1;1-2-4-5-3-1/h2*1-3H2
InChIKeyJVNPFRKFWIBLDE-UHFFFAOYSA-N
XLogP1.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolane;dithiolane?
The IUPAC name of 1,3-dioxolane;dithiolane (CID 159036653) is 1,3-dioxolane;dithiolane.
What is the SMILES notation for 1,3-dioxolane;dithiolane?
The canonical SMILES for 1,3-dioxolane;dithiolane is C1COCO1.C1CSSC1.
What is the InChIKey of 1,3-dioxolane;dithiolane?
The InChIKey is JVNPFRKFWIBLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.C3H6S2/c1-2-5-3-4-1;1-2-4-5-3-1/h2*1-3H2.
What are the key properties of 1,3-dioxolane;dithiolane?
1,3-dioxolane;dithiolane has a molecular weight of 180.29 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolane;dithiolane is sourced from PubChem (CID 159036653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).