1,3-dithiolane 1,3-dioxide

C3H6O2S2 — CID 12719671

IUPAC1,3-dithiolane 1,3-dioxide
SMILESO=S1CCS(=O)C1
InChIInChI=1S/C3H6O2S2/c4-6-1-2-7(5)3-6/h1-3H2
InChIKeyPFTBJUFGODPOCY-UHFFFAOYSA-N
MW138.21 g/mol
LogP-0.55
Rot. Bonds

About 1,3-dithiolane 1,3-dioxide

1,3-dithiolane 1,3-dioxide (PubChem CID 12719671) has the molecular formula C3H6O2S2 and a molecular weight of 138.21 g/mol. Its IUPAC name is 1,3-dithiolane 1,3-dioxide.

Molecular Properties

Compound Name1,3-dithiolane 1,3-dioxide
PubChem CID12719671
Molecular FormulaC3H6O2S2
Molecular Weight138.21 g/mol
Exact Mass137.98
IUPAC Name1,3-dithiolane 1,3-dioxide
SMILESO=S1CCS(=O)C1
InChIInChI=1S/C3H6O2S2/c4-6-1-2-7(5)3-6/h1-3H2
InChIKeyPFTBJUFGODPOCY-UHFFFAOYSA-N
XLogP-0.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dithiolane 1,3-dioxide?
The IUPAC name of 1,3-dithiolane 1,3-dioxide (CID 12719671) is 1,3-dithiolane 1,3-dioxide.
What is the SMILES notation for 1,3-dithiolane 1,3-dioxide?
The canonical SMILES for 1,3-dithiolane 1,3-dioxide is O=S1CCS(=O)C1.
What is the InChIKey of 1,3-dithiolane 1,3-dioxide?
The InChIKey is PFTBJUFGODPOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2S2/c4-6-1-2-7(5)3-6/h1-3H2.
What are the key properties of 1,3-dithiolane 1,3-dioxide?
1,3-dithiolane 1,3-dioxide has a molecular weight of 138.21 g/mol, XLogP of -0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiolane 1,3-dioxide is sourced from PubChem (CID 12719671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).