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

C31H47NO4S6 — CID 101389016

IUPACdimethyl 2-[4-(2-cyanoethylsulfanyl)-5-octadecylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCSC1=C(SCCC#N)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C31H47NO4S6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37-28-29(38-23-20-21-32)42-31(41-28)30-39-24(26(33)35-2)25(40-30)27(34)36-3/h4-20,22-23H2,1-3H3
InChIKeyLCKGFUWYTOXCEE-UHFFFAOYSA-N
MW690.12 g/mol
LogP11.40
Rot. Bonds23

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

dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-octadecylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101389016) has the molecular formula C31H47NO4S6 and a molecular weight of 690.12 g/mol. Its IUPAC name is dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-octadecylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[4-(2-cyanoethylsulfanyl)-5-octadecylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID101389016
Molecular FormulaC31H47NO4S6
Molecular Weight690.12 g/mol
Exact Mass689.18
IUPAC Namedimethyl 2-[4-(2-cyanoethylsulfanyl)-5-octadecylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCSC1=C(SCCC#N)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C31H47NO4S6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37-28-29(38-23-20-21-32)42-31(41-28)30-39-24(26(33)35-2)25(40-30)27(34)36-3/h4-20,22-23H2,1-3H3
InChIKeyLCKGFUWYTOXCEE-UHFFFAOYSA-N
XLogP11.40
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.12
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10816535
Dimethyl 2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 14937473
Dimethyl 2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-yl]-1,3-dithiole-4,5-dicarboxylate
CID 129190481
Dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 15274648
Dimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 100978640
Dimethyl 2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101124965
Dimethyl 2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102275433

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-octadecylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-octadecylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 101389016) is dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-octadecylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-octadecylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-octadecylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is CCCCCCCCCCCCCCCCCCSC1=C(SCCC#N)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1.
What is the InChIKey of dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-octadecylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is LCKGFUWYTOXCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO4S6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37-28-29(38-23-20-21-32)42-31(41-28)30-39-24(26(33)35-2)25(40-30)27(34)36-3/h4-20,22-23H2,1-3H3.
What are the key properties of dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-octadecylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-octadecylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 690.12 g/mol, XLogP of 11.40, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-octadecylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101389016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).