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

C38H66O4S6 — CID 101398877

IUPACmethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate
SMILESCCCCCCCCCCCCO[C@@H](C)CSC1=C(SC[C@H](C)OCCCCCCCCCCCC)SC(=C2SC=C(C(=O)OC)S2)S1
InChIInChI=1S/C38H66O4S6/c1-6-8-10-12-14-16-18-20-22-24-26-41-31(3)28-43-35-36(48-38(47-35)37-45-30-33(46-37)34(39)40-5)44-29-32(4)42-27-25-23-21-19-17-15-13-11-9-7-2/h30-32H,6-29H2,1-5H3/t31-,32-/m0/s1
InChIKeyABTDPZKHMHVNSL-ACHIHNKUSA-N
MW779.34 g/mol
LogP14.33
Rot. Bonds31

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

methyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate (PubChem CID 101398877) has the molecular formula C38H66O4S6 and a molecular weight of 779.34 g/mol. Its IUPAC name is methyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate
PubChem CID101398877
Molecular FormulaC38H66O4S6
Molecular Weight779.34 g/mol
Exact Mass778.33
IUPAC Namemethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate
SMILESCCCCCCCCCCCCO[C@@H](C)CSC1=C(SC[C@H](C)OCCCCCCCCCCCC)SC(=C2SC=C(C(=O)OC)S2)S1
InChIInChI=1S/C38H66O4S6/c1-6-8-10-12-14-16-18-20-22-24-26-41-31(3)28-43-35-36(48-38(47-35)37-45-30-33(46-37)34(39)40-5)44-29-32(4)42-27-25-23-21-19-17-15-13-11-9-7-2/h30-32H,6-29H2,1-5H3/t31-,32-/m0/s1
InChIKeyABTDPZKHMHVNSL-ACHIHNKUSA-N
XLogP14.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.34
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

12-Sulfanyldodecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate
CID 10771112
Hexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
CID 14708290
16-Sulfanylhexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
CID 101086446
12-Sulfanyldodecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
CID 101086447
dimethyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101398876
2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylic acid
CID 101398878

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate (CID 101398877) is methyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate is CCCCCCCCCCCCO[C@@H](C)CSC1=C(SC[C@H](C)OCCCCCCCCCCCC)SC(=C2SC=C(C(=O)OC)S2)S1.
What is the InChIKey of methyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate?
The InChIKey is ABTDPZKHMHVNSL-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H66O4S6/c1-6-8-10-12-14-16-18-20-22-24-26-41-31(3)28-43-35-36(48-38(47-35)37-45-30-33(46-37)34(39)40-5)44-29-32(4)42-27-25-23-21-19-17-15-13-11-9-7-2/h30-32H,6-29H2,1-5H3/t31-,32-/m0/s1.
What are the key properties of methyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate?
methyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate has a molecular weight of 779.34 g/mol, XLogP of 14.33, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 101398877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).