methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4-carboxylate

C10H8O2S6 — CID 100993409

IUPACmethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=CSC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C10H8O2S6/c1-12-6(11)5-4-15-9(16-5)10-17-7-8(18-10)14-3-2-13-7/h4H,2-3H2,1H3
InChIKeyLIZKFDIEHXNECT-UHFFFAOYSA-N
MW352.57 g/mol
LogP4.69
Rot. Bonds1

About methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4-carboxylate

methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4-carboxylate (PubChem CID 100993409) has the molecular formula C10H8O2S6 and a molecular weight of 352.57 g/mol. Its IUPAC name is methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4-carboxylate
PubChem CID100993409
Molecular FormulaC10H8O2S6
Molecular Weight352.57 g/mol
Exact Mass351.88
IUPAC Namemethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=CSC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C10H8O2S6/c1-12-6(11)5-4-15-9(16-5)10-17-7-8(18-10)14-3-2-13-7/h4H,2-3H2,1H3
InChIKeyLIZKFDIEHXNECT-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4-carboxylate (CID 100993409) is methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4-carboxylate is COC(=O)C1=CSC(=C2SC3=C(SCCS3)S2)S1.
What is the InChIKey of methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4-carboxylate?
The InChIKey is LIZKFDIEHXNECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S6/c1-12-6(11)5-4-15-9(16-5)10-17-7-8(18-10)14-3-2-13-7/h4H,2-3H2,1H3.
What are the key properties of methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4-carboxylate?
methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4-carboxylate has a molecular weight of 352.57 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 100993409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).