2,2-dimethyl-1,1,3,3-tetraoxo-1,3-dithian-5-ol

C6H12O5S2 — CID 44522989

IUPAC2,2-dimethyl-1,1,3,3-tetraoxo-1,3-dithian-5-ol
SMILESCC1(C)S(=O)(=O)CC(O)CS1(=O)=O
InChIInChI=1S/C6H12O5S2/c1-6(2)12(8,9)3-5(7)4-13(6,10)11/h5,7H,3-4H2,1-2H3
InChIKeyLSOVMPJNNIHTQP-UHFFFAOYSA-N
MW228.29 g/mol
LogP-1.07
Rot. Bonds

About 2,2-dimethyl-1,1,3,3-tetraoxo-1,3-dithian-5-ol

2,2-dimethyl-1,1,3,3-tetraoxo-1,3-dithian-5-ol (PubChem CID 44522989) has the molecular formula C6H12O5S2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2,2-dimethyl-1,1,3,3-tetraoxo-1,3-dithian-5-ol.

Molecular Properties

Compound Name2,2-dimethyl-1,1,3,3-tetraoxo-1,3-dithian-5-ol
PubChem CID44522989
Molecular FormulaC6H12O5S2
Molecular Weight228.29 g/mol
Exact Mass228.01
IUPAC Name2,2-dimethyl-1,1,3,3-tetraoxo-1,3-dithian-5-ol
SMILESCC1(C)S(=O)(=O)CC(O)CS1(=O)=O
InChIInChI=1S/C6H12O5S2/c1-6(2)12(8,9)3-5(7)4-13(6,10)11/h5,7H,3-4H2,1-2H3
InChIKeyLSOVMPJNNIHTQP-UHFFFAOYSA-N
XLogP-1.07
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,1,3,3-tetraoxo-1,3-dithian-5-ol?
The IUPAC name of 2,2-dimethyl-1,1,3,3-tetraoxo-1,3-dithian-5-ol (CID 44522989) is 2,2-dimethyl-1,1,3,3-tetraoxo-1,3-dithian-5-ol.
What is the SMILES notation for 2,2-dimethyl-1,1,3,3-tetraoxo-1,3-dithian-5-ol?
The canonical SMILES for 2,2-dimethyl-1,1,3,3-tetraoxo-1,3-dithian-5-ol is CC1(C)S(=O)(=O)CC(O)CS1(=O)=O.
What is the InChIKey of 2,2-dimethyl-1,1,3,3-tetraoxo-1,3-dithian-5-ol?
The InChIKey is LSOVMPJNNIHTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S2/c1-6(2)12(8,9)3-5(7)4-13(6,10)11/h5,7H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethyl-1,1,3,3-tetraoxo-1,3-dithian-5-ol?
2,2-dimethyl-1,1,3,3-tetraoxo-1,3-dithian-5-ol has a molecular weight of 228.29 g/mol, XLogP of -1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,1,3,3-tetraoxo-1,3-dithian-5-ol is sourced from PubChem (CID 44522989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).