methyl 4-methyl-1,1,2,2-tetraoxodithiolane-4-carboxylate

C6H10O6S2 — CID 163480300

IUPACmethyl 4-methyl-1,1,2,2-tetraoxodithiolane-4-carboxylate
SMILESCOC(=O)C1(C)CS(=O)(=O)S(=O)(=O)C1
InChIInChI=1S/C6H10O6S2/c1-6(5(7)12-2)3-13(8,9)14(10,11)4-6/h3-4H2,1-2H3
InChIKeyCDYRYYQGYIFPED-UHFFFAOYSA-N
MW242.27 g/mol
LogP-1.08
Rot. Bonds1

About methyl 4-methyl-1,1,2,2-tetraoxodithiolane-4-carboxylate

methyl 4-methyl-1,1,2,2-tetraoxodithiolane-4-carboxylate (PubChem CID 163480300) has the molecular formula C6H10O6S2 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl 4-methyl-1,1,2,2-tetraoxodithiolane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1,1,2,2-tetraoxodithiolane-4-carboxylate
PubChem CID163480300
Molecular FormulaC6H10O6S2
Molecular Weight242.27 g/mol
Exact Mass241.99
IUPAC Namemethyl 4-methyl-1,1,2,2-tetraoxodithiolane-4-carboxylate
SMILESCOC(=O)C1(C)CS(=O)(=O)S(=O)(=O)C1
InChIInChI=1S/C6H10O6S2/c1-6(5(7)12-2)3-13(8,9)14(10,11)4-6/h3-4H2,1-2H3
InChIKeyCDYRYYQGYIFPED-UHFFFAOYSA-N
XLogP-1.08
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1,1,2,2-tetraoxodithiolane-4-carboxylate?
The IUPAC name of methyl 4-methyl-1,1,2,2-tetraoxodithiolane-4-carboxylate (CID 163480300) is methyl 4-methyl-1,1,2,2-tetraoxodithiolane-4-carboxylate.
What is the SMILES notation for methyl 4-methyl-1,1,2,2-tetraoxodithiolane-4-carboxylate?
The canonical SMILES for methyl 4-methyl-1,1,2,2-tetraoxodithiolane-4-carboxylate is COC(=O)C1(C)CS(=O)(=O)S(=O)(=O)C1.
What is the InChIKey of methyl 4-methyl-1,1,2,2-tetraoxodithiolane-4-carboxylate?
The InChIKey is CDYRYYQGYIFPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O6S2/c1-6(5(7)12-2)3-13(8,9)14(10,11)4-6/h3-4H2,1-2H3.
What are the key properties of methyl 4-methyl-1,1,2,2-tetraoxodithiolane-4-carboxylate?
methyl 4-methyl-1,1,2,2-tetraoxodithiolane-4-carboxylate has a molecular weight of 242.27 g/mol, XLogP of -1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1,1,2,2-tetraoxodithiolane-4-carboxylate is sourced from PubChem (CID 163480300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).