dimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate

C22H14O4S14 — CID 101479802

IUPACdimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SC(=C4SC=C(SCCSC5=CSC(=C6SC=CS6)S5)S4)S3)S2)S1
InChIInChI=1S/C22H14O4S14/c1-25-13(23)11-12(14(24)26-2)36-19(35-11)20-39-21-22(40-20)38-18(37-21)17-32-8-10(34-17)28-4-3-27-9-7-31-16(33-9)15-29-5-6-30-15/h5-8H,3-4H2,1-2H3
InChIKeyYEKWDWLPLSPRDJ-UHFFFAOYSA-N
MW791.29 g/mol
LogP11.47
Rot. Bonds7

About dimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101479802) has the molecular formula C22H14O4S14 and a molecular weight of 791.29 g/mol. Its IUPAC name is dimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID101479802
Molecular FormulaC22H14O4S14
Molecular Weight791.29 g/mol
Exact Mass789.70
IUPAC Namedimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SC(=C4SC=C(SCCSC5=CSC(=C6SC=CS6)S5)S4)S3)S2)S1
InChIInChI=1S/C22H14O4S14/c1-25-13(23)11-12(14(24)26-2)36-19(35-11)20-39-21-22(40-20)38-18(37-21)17-32-8-10(34-17)28-4-3-27-9-7-31-16(33-9)15-29-5-6-30-15/h5-8H,3-4H2,1-2H3
InChIKeyYEKWDWLPLSPRDJ-UHFFFAOYSA-N
XLogP11.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.29
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate with MolForge

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Related Compounds

Dimethyl 2-[2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 394305
Dimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 14948442
Dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102232922
Dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11759030
dimethyl 2-(3H-dithiolo[3,4-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 19024987
Dimethyl 2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 14977748
Dimethyl 2-[2-[5-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101230705
Dimethyl 2-[2-[5-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101357277
Dimethyl 2-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101405382
Dimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101455391
Dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[5-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101479795
Dimethyl 2-[2-[4-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101479801

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 101479802) is dimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SC(=C4SC=C(SCCSC5=CSC(=C6SC=CS6)S5)S4)S3)S2)S1.
What is the InChIKey of dimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is YEKWDWLPLSPRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O4S14/c1-25-13(23)11-12(14(24)26-2)36-19(35-11)20-39-21-22(40-20)38-18(37-21)17-32-8-10(34-17)28-4-3-27-9-7-31-16(33-9)15-29-5-6-30-15/h5-8H,3-4H2,1-2H3.
What are the key properties of dimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 791.29 g/mol, XLogP of 11.47, 7 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101479802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).