2-methyl-1,3-dithietane 1,1,3,3-tetraoxide

C3H6O4S2 — CID 89335035

IUPAC2-methyl-1,3-dithietane 1,1,3,3-tetraoxide
SMILESCC1S(=O)(=O)CS1(=O)=O
InChIInChI=1S/C3H6O4S2/c1-3-8(4,5)2-9(3,6)7/h3H,2H2,1H3
InChIKeyVCAFYSYWVBMUPX-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.87
Rot. Bonds

About 2-methyl-1,3-dithietane 1,1,3,3-tetraoxide

2-methyl-1,3-dithietane 1,1,3,3-tetraoxide (PubChem CID 89335035) has the molecular formula C3H6O4S2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-methyl-1,3-dithietane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name2-methyl-1,3-dithietane 1,1,3,3-tetraoxide
PubChem CID89335035
Molecular FormulaC3H6O4S2
Molecular Weight170.21 g/mol
Exact Mass169.97
IUPAC Name2-methyl-1,3-dithietane 1,1,3,3-tetraoxide
SMILESCC1S(=O)(=O)CS1(=O)=O
InChIInChI=1S/C3H6O4S2/c1-3-8(4,5)2-9(3,6)7/h3H,2H2,1H3
InChIKeyVCAFYSYWVBMUPX-UHFFFAOYSA-N
XLogP-0.87
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-dithietane 1,1,3,3-tetraoxide?
The IUPAC name of 2-methyl-1,3-dithietane 1,1,3,3-tetraoxide (CID 89335035) is 2-methyl-1,3-dithietane 1,1,3,3-tetraoxide.
What is the SMILES notation for 2-methyl-1,3-dithietane 1,1,3,3-tetraoxide?
The canonical SMILES for 2-methyl-1,3-dithietane 1,1,3,3-tetraoxide is CC1S(=O)(=O)CS1(=O)=O.
What is the InChIKey of 2-methyl-1,3-dithietane 1,1,3,3-tetraoxide?
The InChIKey is VCAFYSYWVBMUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O4S2/c1-3-8(4,5)2-9(3,6)7/h3H,2H2,1H3.
What are the key properties of 2-methyl-1,3-dithietane 1,1,3,3-tetraoxide?
2-methyl-1,3-dithietane 1,1,3,3-tetraoxide has a molecular weight of 170.21 g/mol, XLogP of -0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-dithietane 1,1,3,3-tetraoxide is sourced from PubChem (CID 89335035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).