dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

C10H8O4S4 — CID 11759030

IUPACdimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC=CS2)S1
InChIInChI=1S/C10H8O4S4/c1-13-7(11)5-6(8(12)14-2)18-10(17-5)9-15-3-4-16-9/h3-4H,1-2H3
InChIKeyFDYJXNIODJRMRX-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.10
Rot. Bonds2

About dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 11759030) has the molecular formula C10H8O4S4 and a molecular weight of 320.44 g/mol. Its IUPAC name is dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID11759030
Molecular FormulaC10H8O4S4
Molecular Weight320.44 g/mol
Exact Mass319.93
IUPAC Namedimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC=CS2)S1
InChIInChI=1S/C10H8O4S4/c1-13-7(11)5-6(8(12)14-2)18-10(17-5)9-15-3-4-16-9/h3-4H,1-2H3
InChIKeyFDYJXNIODJRMRX-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 11759030) is dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2SC=CS2)S1.
What is the InChIKey of dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is FDYJXNIODJRMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4S4/c1-13-7(11)5-6(8(12)14-2)18-10(17-5)9-15-3-4-16-9/h3-4H,1-2H3.
What are the key properties of dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 320.44 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 11759030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).