hexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate

C23H36O2S4 — CID 14708290

IUPAChexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1=CSC(=C2SC=CS2)S1
InChIInChI=1S/C23H36O2S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-21(24)20-19-28-23(29-20)22-26-17-18-27-22/h17-19H,2-16H2,1H3
InChIKeyNUIUBWLZLNRJSW-UHFFFAOYSA-N
MW472.81 g/mol
LogP9.41
Rot. Bonds16

About hexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate

hexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate (PubChem CID 14708290) has the molecular formula C23H36O2S4 and a molecular weight of 472.81 g/mol. Its IUPAC name is hexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namehexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
PubChem CID14708290
Molecular FormulaC23H36O2S4
Molecular Weight472.81 g/mol
Exact Mass472.16
IUPAC Namehexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1=CSC(=C2SC=CS2)S1
InChIInChI=1S/C23H36O2S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-21(24)20-19-28-23(29-20)22-26-17-18-27-22/h17-19H,2-16H2,1H3
InChIKeyNUIUBWLZLNRJSW-UHFFFAOYSA-N
XLogP9.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.81
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dodecyl 3-(3-dodecoxy-3-oxoprop-1-enyl)sulfanylprop-2-enoate
CID 141114427
2-[2-(2-Dodecoxyethylsulfanyl)propan-2-ylsulfanyl]ethyl prop-2-enoate
CID 175524786
2-[2-(2-Octoxyethylsulfanyl)propan-2-ylsulfanyl]ethyl prop-2-enoate
CID 176276029
2-[2-(2-Decoxyethylsulfanyl)propan-2-ylsulfanyl]ethyl prop-2-enoate
CID 176276058
6-(Octan-3-yldisulfanyl)hexyl prop-2-enoate
CID 176740432
6-(Decyldisulfanyl)hexyl prop-2-enoate
CID 176740463
6-(Octyldisulfanyl)hexyl prop-2-enoate
CID 176740485
6-(Nonan-5-yldisulfanyl)hexyl prop-2-enoate
CID 176740488
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-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate
CID 15212271
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

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The IUPAC name of hexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate (CID 14708290) is hexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate.
What is the SMILES notation for hexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The canonical SMILES for hexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate is CCCCCCCCCCCCCCCCOC(=O)C1=CSC(=C2SC=CS2)S1.
What is the InChIKey of hexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The InChIKey is NUIUBWLZLNRJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-21(24)20-19-28-23(29-20)22-26-17-18-27-22/h17-19H,2-16H2,1H3.
What are the key properties of hexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
hexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate has a molecular weight of 472.81 g/mol, XLogP of 9.41, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 14708290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).