3-methyl-1,4,7-oxadithionane

C7H14OS2 — CID 10654920

IUPAC3-methyl-1,4,7-oxadithionane
SMILESCC1COCCSCCS1
InChIInChI=1S/C7H14OS2/c1-7-6-8-2-3-9-4-5-10-7/h7H,2-6H2,1H3
InChIKeyXHXCHTKJFNCSRR-UHFFFAOYSA-N
MW178.32 g/mol
LogP1.87
Rot. Bonds

About 3-methyl-1,4,7-oxadithionane

3-methyl-1,4,7-oxadithionane (PubChem CID 10654920) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is 3-methyl-1,4,7-oxadithionane.

Molecular Properties

Compound Name3-methyl-1,4,7-oxadithionane
PubChem CID10654920
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Name3-methyl-1,4,7-oxadithionane
SMILESCC1COCCSCCS1
InChIInChI=1S/C7H14OS2/c1-7-6-8-2-3-9-4-5-10-7/h7H,2-6H2,1H3
InChIKeyXHXCHTKJFNCSRR-UHFFFAOYSA-N
XLogP1.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4,7-oxadithionane?
The IUPAC name of 3-methyl-1,4,7-oxadithionane (CID 10654920) is 3-methyl-1,4,7-oxadithionane.
What is the SMILES notation for 3-methyl-1,4,7-oxadithionane?
The canonical SMILES for 3-methyl-1,4,7-oxadithionane is CC1COCCSCCS1.
What is the InChIKey of 3-methyl-1,4,7-oxadithionane?
The InChIKey is XHXCHTKJFNCSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-7-6-8-2-3-9-4-5-10-7/h7H,2-6H2,1H3.
What are the key properties of 3-methyl-1,4,7-oxadithionane?
3-methyl-1,4,7-oxadithionane has a molecular weight of 178.32 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4,7-oxadithionane is sourced from PubChem (CID 10654920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).