tetramethyl (3Z,7Z)-1,2,5,6-tetrathiocine-3,4,7,8-tetracarboxylate

C12H12O8S4 — CID 10669366

IUPACtetramethyl (3Z,7Z)-1,2,5,6-tetrathiocine-3,4,7,8-tetracarboxylate
SMILESCOC(=O)/C1=C(\C(=O)OC)SS/C(C(=O)OC)=C(/C(=O)OC)SS1
InChIInChI=1S/C12H12O8S4/c1-17-9(13)5-6(10(14)18-2)22-24-8(12(16)20-4)7(23-21-5)11(15)19-3/h1-4H3/b6-5-,8-7-
InChIKeyUWUWGDAMBLJZEX-ISTTXYCBSA-N
MW412.49 g/mol
LogP1.88
Rot. Bonds4

About tetramethyl (3Z,7Z)-1,2,5,6-tetrathiocine-3,4,7,8-tetracarboxylate

tetramethyl (3Z,7Z)-1,2,5,6-tetrathiocine-3,4,7,8-tetracarboxylate (PubChem CID 10669366) has the molecular formula C12H12O8S4 and a molecular weight of 412.49 g/mol. Its IUPAC name is tetramethyl (3Z,7Z)-1,2,5,6-tetrathiocine-3,4,7,8-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (3Z,7Z)-1,2,5,6-tetrathiocine-3,4,7,8-tetracarboxylate
PubChem CID10669366
Molecular FormulaC12H12O8S4
Molecular Weight412.49 g/mol
Exact Mass411.94
IUPAC Nametetramethyl (3Z,7Z)-1,2,5,6-tetrathiocine-3,4,7,8-tetracarboxylate
SMILESCOC(=O)/C1=C(\C(=O)OC)SS/C(C(=O)OC)=C(/C(=O)OC)SS1
InChIInChI=1S/C12H12O8S4/c1-17-9(13)5-6(10(14)18-2)22-24-8(12(16)20-4)7(23-21-5)11(15)19-3/h1-4H3/b6-5-,8-7-
InChIKeyUWUWGDAMBLJZEX-ISTTXYCBSA-N
XLogP1.88
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (3Z,7Z)-1,2,5,6-tetrathiocine-3,4,7,8-tetracarboxylate?
The IUPAC name of tetramethyl (3Z,7Z)-1,2,5,6-tetrathiocine-3,4,7,8-tetracarboxylate (CID 10669366) is tetramethyl (3Z,7Z)-1,2,5,6-tetrathiocine-3,4,7,8-tetracarboxylate.
What is the SMILES notation for tetramethyl (3Z,7Z)-1,2,5,6-tetrathiocine-3,4,7,8-tetracarboxylate?
The canonical SMILES for tetramethyl (3Z,7Z)-1,2,5,6-tetrathiocine-3,4,7,8-tetracarboxylate is COC(=O)/C1=C(\C(=O)OC)SS/C(C(=O)OC)=C(/C(=O)OC)SS1.
What is the InChIKey of tetramethyl (3Z,7Z)-1,2,5,6-tetrathiocine-3,4,7,8-tetracarboxylate?
The InChIKey is UWUWGDAMBLJZEX-ISTTXYCBSA-N. The full InChI is InChI=1S/C12H12O8S4/c1-17-9(13)5-6(10(14)18-2)22-24-8(12(16)20-4)7(23-21-5)11(15)19-3/h1-4H3/b6-5-,8-7-.
What are the key properties of tetramethyl (3Z,7Z)-1,2,5,6-tetrathiocine-3,4,7,8-tetracarboxylate?
tetramethyl (3Z,7Z)-1,2,5,6-tetrathiocine-3,4,7,8-tetracarboxylate has a molecular weight of 412.49 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (3Z,7Z)-1,2,5,6-tetrathiocine-3,4,7,8-tetracarboxylate is sourced from PubChem (CID 10669366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).