dimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

C42H72O4S6 — CID 100978640

IUPACdimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCC)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C42H72O4S6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-47-39-40(48-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)52-42(51-39)41-49-35(37(43)45-3)36(50-41)38(44)46-4/h5-34H2,1-4H3
InChIKeyWBNSHENZAAGTOF-UHFFFAOYSA-N
MW833.44 g/mol
LogP16.19
Rot. Bonds34

About dimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 100978640) has the molecular formula C42H72O4S6 and a molecular weight of 833.44 g/mol. Its IUPAC name is dimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID100978640
Molecular FormulaC42H72O4S6
Molecular Weight833.44 g/mol
Exact Mass832.38
IUPAC Namedimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCC)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C42H72O4S6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-47-39-40(48-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)52-42(51-39)41-49-35(37(43)45-3)36(50-41)38(44)46-4/h5-34H2,1-4H3
InChIKeyWBNSHENZAAGTOF-UHFFFAOYSA-N
XLogP16.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.44
LogP ≤ 516.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

Dimethyl 2-[4,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101934256
Dimethyl 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10816535
3,4-Bis(dodecylsulfanyl)furan-2,5-dione
CID 140191866
3,4-Bis(pentadecylsulfanyl)furan-2,5-dione
CID 140191883
3,4-Bis(decylsulfanyl)furan-2,5-dione
CID 140191894
3-Heptadecan-9-ylsulfanyl-4-methylsulfanylfuran-2,5-dione
CID 167077761
Methyl 2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
CID 101124963
Dimethyl 2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101124965
Dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-octadecylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101389016
dimethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101398876
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-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101563488

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 100978640) is dimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is CCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCC)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1.
What is the InChIKey of dimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is WBNSHENZAAGTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72O4S6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-47-39-40(48-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)52-42(51-39)41-49-35(37(43)45-3)36(50-41)38(44)46-4/h5-34H2,1-4H3.
What are the key properties of dimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 833.44 g/mol, XLogP of 16.19, 34 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 100978640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).