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

C37H64O4S6 — CID 101398878

IUPAC2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylic acid
SMILESCCCCCCCCCCCCO[C@@H](C)CSC1=C(SC[C@H](C)OCCCCCCCCCCCC)SC(=C2SC=C(C(=O)O)S2)S1
InChIInChI=1S/C37H64O4S6/c1-5-7-9-11-13-15-17-19-21-23-25-40-30(3)27-42-34-35(47-37(46-34)36-44-29-32(45-36)33(38)39)43-28-31(4)41-26-24-22-20-18-16-14-12-10-8-6-2/h29-31H,5-28H2,1-4H3,(H,38,39)/t30-,31-/m0/s1
InChIKeyZYBYKSKJPZMSIP-CONSDPRKSA-N
MW765.32 g/mol
LogP14.24
Rot. Bonds31

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

2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylic acid (PubChem CID 101398878) has the molecular formula C37H64O4S6 and a molecular weight of 765.32 g/mol. Its IUPAC name is 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylic acid
PubChem CID101398878
Molecular FormulaC37H64O4S6
Molecular Weight765.32 g/mol
Exact Mass764.31
IUPAC Name2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylic acid
SMILESCCCCCCCCCCCCO[C@@H](C)CSC1=C(SC[C@H](C)OCCCCCCCCCCCC)SC(=C2SC=C(C(=O)O)S2)S1
InChIInChI=1S/C37H64O4S6/c1-5-7-9-11-13-15-17-19-21-23-25-40-30(3)27-42-34-35(47-37(46-34)36-44-29-32(45-36)33(38)39)43-28-31(4)41-26-24-22-20-18-16-14-12-10-8-6-2/h29-31H,5-28H2,1-4H3,(H,38,39)/t30-,31-/m0/s1
InChIKeyZYBYKSKJPZMSIP-CONSDPRKSA-N
XLogP14.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.32
LogP ≤ 514.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate
CID 101398877

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylic acid?
The IUPAC name of 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylic acid (CID 101398878) is 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylic acid.
What is the SMILES notation for 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylic acid?
The canonical SMILES for 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylic acid is CCCCCCCCCCCCO[C@@H](C)CSC1=C(SC[C@H](C)OCCCCCCCCCCCC)SC(=C2SC=C(C(=O)O)S2)S1.
What is the InChIKey of 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylic acid?
The InChIKey is ZYBYKSKJPZMSIP-CONSDPRKSA-N. The full InChI is InChI=1S/C37H64O4S6/c1-5-7-9-11-13-15-17-19-21-23-25-40-30(3)27-42-34-35(47-37(46-34)36-44-29-32(45-36)33(38)39)43-28-31(4)41-26-24-22-20-18-16-14-12-10-8-6-2/h29-31H,5-28H2,1-4H3,(H,38,39)/t30-,31-/m0/s1.
What are the key properties of 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylic acid?
2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylic acid has a molecular weight of 765.32 g/mol, XLogP of 14.24, 31 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylic acid is sourced from PubChem (CID 101398878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).