ethyl (8Z)-8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate

C12H20O2S2 — CID 3004986

IUPACethyl (8Z)-8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate
SMILESCCOC(=O)C1C/C(C)=C(/C)SCCCS1
InChIInChI=1S/C12H20O2S2/c1-4-14-12(13)11-8-9(2)10(3)15-6-5-7-16-11/h11H,4-8H2,1-3H3/b10-9-
InChIKeyLDZFDXQFIMYMNE-KTKRTIGZSA-N
MW260.42 g/mol
LogP3.47
Rot. Bonds2

About ethyl (8Z)-8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate

ethyl (8Z)-8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate (PubChem CID 3004986) has the molecular formula C12H20O2S2 and a molecular weight of 260.42 g/mol. Its IUPAC name is ethyl (8Z)-8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate.

Molecular Properties

Compound Nameethyl (8Z)-8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate
PubChem CID3004986
Molecular FormulaC12H20O2S2
Molecular Weight260.42 g/mol
Exact Mass260.09
IUPAC Nameethyl (8Z)-8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate
SMILESCCOC(=O)C1C/C(C)=C(/C)SCCCS1
InChIInChI=1S/C12H20O2S2/c1-4-14-12(13)11-8-9(2)10(3)15-6-5-7-16-11/h11H,4-8H2,1-3H3/b10-9-
InChIKeyLDZFDXQFIMYMNE-KTKRTIGZSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (8Z)-8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (8Z)-8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate?
The IUPAC name of ethyl (8Z)-8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate (CID 3004986) is ethyl (8Z)-8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate.
What is the SMILES notation for ethyl (8Z)-8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate?
The canonical SMILES for ethyl (8Z)-8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate is CCOC(=O)C1C/C(C)=C(/C)SCCCS1.
What is the InChIKey of ethyl (8Z)-8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate?
The InChIKey is LDZFDXQFIMYMNE-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H20O2S2/c1-4-14-12(13)11-8-9(2)10(3)15-6-5-7-16-11/h11H,4-8H2,1-3H3/b10-9-.
What are the key properties of ethyl (8Z)-8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate?
ethyl (8Z)-8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate has a molecular weight of 260.42 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8Z)-8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate is sourced from PubChem (CID 3004986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).