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

C40H68O6S6 — CID 101398876

IUPACdimethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCCCCCCCCCCCO[C@@H](C)CSC1=C(SC[C@H](C)OCCCCCCCCCCCC)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C40H68O6S6/c1-7-9-11-13-15-17-19-21-23-25-27-45-31(3)29-47-37-38(48-30-32(4)46-28-26-24-22-20-18-16-14-12-10-8-2)52-40(51-37)39-49-33(35(41)43-5)34(50-39)36(42)44-6/h31-32H,7-30H2,1-6H3/t31-,32-/m0/s1
InChIKeyLUWTYQWEHVUEQS-ACHIHNKUSA-N
MW837.38 g/mol
LogP13.88
Rot. Bonds32

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

dimethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101398876) has the molecular formula C40H68O6S6 and a molecular weight of 837.38 g/mol. Its IUPAC name is dimethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID101398876
Molecular FormulaC40H68O6S6
Molecular Weight837.38 g/mol
Exact Mass836.33
IUPAC Namedimethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCCCCCCCCCCCO[C@@H](C)CSC1=C(SC[C@H](C)OCCCCCCCCCCCC)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C40H68O6S6/c1-7-9-11-13-15-17-19-21-23-25-27-45-31(3)29-47-37-38(48-30-32(4)46-28-26-24-22-20-18-16-14-12-10-8-2)52-40(51-37)39-49-33(35(41)43-5)34(50-39)36(42)44-6/h31-32H,7-30H2,1-6H3/t31-,32-/m0/s1
InChIKeyLUWTYQWEHVUEQS-ACHIHNKUSA-N
XLogP13.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.38
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hexadecyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate
CID 15212271
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
methyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate
CID 101398877
Dioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 102183449
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-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 101398876) is dimethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is CCCCCCCCCCCCO[C@@H](C)CSC1=C(SC[C@H](C)OCCCCCCCCCCCC)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1.
What is the InChIKey of dimethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is LUWTYQWEHVUEQS-ACHIHNKUSA-N. The full InChI is InChI=1S/C40H68O6S6/c1-7-9-11-13-15-17-19-21-23-25-27-45-31(3)29-47-37-38(48-30-32(4)46-28-26-24-22-20-18-16-14-12-10-8-2)52-40(51-37)39-49-33(35(41)43-5)34(50-39)36(42)44-6/h31-32H,7-30H2,1-6H3/t31-,32-/m0/s1.
What are the key properties of dimethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 837.38 g/mol, XLogP of 13.88, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101398876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).