methyl 4-methyl-1-oxodithiolane-4-carboxylate

C6H10O3S2 — CID 45138532

IUPACmethyl 4-methyl-1-oxodithiolane-4-carboxylate
SMILESCOC(=O)C1(C)CSS(=O)C1
InChIInChI=1S/C6H10O3S2/c1-6(5(7)9-2)3-10-11(8)4-6/h3-4H2,1-2H3
InChIKeyIKIDELCYLNIMOW-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.58
Rot. Bonds1

About methyl 4-methyl-1-oxodithiolane-4-carboxylate

methyl 4-methyl-1-oxodithiolane-4-carboxylate (PubChem CID 45138532) has the molecular formula C6H10O3S2 and a molecular weight of 194.28 g/mol. Its IUPAC name is methyl 4-methyl-1-oxodithiolane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1-oxodithiolane-4-carboxylate
PubChem CID45138532
Molecular FormulaC6H10O3S2
Molecular Weight194.28 g/mol
Exact Mass194.01
IUPAC Namemethyl 4-methyl-1-oxodithiolane-4-carboxylate
SMILESCOC(=O)C1(C)CSS(=O)C1
InChIInChI=1S/C6H10O3S2/c1-6(5(7)9-2)3-10-11(8)4-6/h3-4H2,1-2H3
InChIKeyIKIDELCYLNIMOW-UHFFFAOYSA-N
XLogP0.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,4R)-1-oxodithiolane-4-carboxylate
CID 163082546
Methyl 1,2-dithiolane-4-carboxylate
CID 22974120
Methyl 4-methyldithiolane-4-carboxylate
CID 45111139
Ethyl 4-methyldithiolane-4-carboxylate
CID 45111140
4-Methyl-1-oxodithiolane-4-carboxylic acid
CID 45111440
Ethyl 4-methyl-1-oxodithiolane-4-carboxylate
CID 45111442
Amino 4-methyl-1-oxodithiolane-4-carboxylate
CID 118579795
Ethane;methyl dithiolane-4-carboxylate
CID 155715678
Methyl 4-methyl-1,1,2,2-tetraoxodithiolane-4-carboxylate
CID 163480300
methyl (4R)-1-oxodithiolane-4-carboxylate
CID 101732390
Methyl 1-oxodithiolane-4-carboxylate
CID 163082545
Methyl 2,2-dimethyl-3-sulfinopropanoate
CID 165452595

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1-oxodithiolane-4-carboxylate?
The IUPAC name of methyl 4-methyl-1-oxodithiolane-4-carboxylate (CID 45138532) is methyl 4-methyl-1-oxodithiolane-4-carboxylate.
What is the SMILES notation for methyl 4-methyl-1-oxodithiolane-4-carboxylate?
The canonical SMILES for methyl 4-methyl-1-oxodithiolane-4-carboxylate is COC(=O)C1(C)CSS(=O)C1.
What is the InChIKey of methyl 4-methyl-1-oxodithiolane-4-carboxylate?
The InChIKey is IKIDELCYLNIMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S2/c1-6(5(7)9-2)3-10-11(8)4-6/h3-4H2,1-2H3.
What are the key properties of methyl 4-methyl-1-oxodithiolane-4-carboxylate?
methyl 4-methyl-1-oxodithiolane-4-carboxylate has a molecular weight of 194.28 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1-oxodithiolane-4-carboxylate is sourced from PubChem (CID 45138532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).