dimethyl 2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

C13H10F2O4S6 — CID 10766400

IUPACdimethyl 2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCC(F)(F)CS3)S2)S1
InChIInChI=1S/C13H10F2O4S6/c1-18-7(16)5-6(8(17)19-2)23-11(22-5)12-24-9-10(25-12)21-4-13(14,15)3-20-9/h3-4H2,1-2H3
InChIKeyKHJUTAQMKSVRRQ-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.87
Rot. Bonds2

About dimethyl 2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 10766400) has the molecular formula C13H10F2O4S6 and a molecular weight of 460.62 g/mol. Its IUPAC name is dimethyl 2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID10766400
Molecular FormulaC13H10F2O4S6
Molecular Weight460.62 g/mol
Exact Mass459.89
IUPAC Namedimethyl 2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCC(F)(F)CS3)S2)S1
InChIInChI=1S/C13H10F2O4S6/c1-18-7(16)5-6(8(17)19-2)23-11(22-5)12-24-9-10(25-12)21-4-13(14,15)3-20-9/h3-4H2,1-2H3
InChIKeyKHJUTAQMKSVRRQ-UHFFFAOYSA-N
XLogP4.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze dimethyl 2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 14289909

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 10766400) is dimethyl 2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCC(F)(F)CS3)S2)S1.
What is the InChIKey of dimethyl 2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is KHJUTAQMKSVRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O4S6/c1-18-7(16)5-6(8(17)19-2)23-11(22-5)12-24-9-10(25-12)21-4-13(14,15)3-20-9/h3-4H2,1-2H3.
What are the key properties of dimethyl 2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 460.62 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 10766400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).