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

C23H36O2S5 — CID 101086446

IUPAC16-sulfanylhexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESO=C(OCCCCCCCCCCCCCCCCS)C1=CSC(=C2SC=CS2)S1
InChIInChI=1S/C23H36O2S5/c24-21(20-19-29-23(30-20)22-27-17-18-28-22)25-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-26/h17-19,26H,1-16H2
InChIKeyUGMMGFZVZSBVMP-UHFFFAOYSA-N
MW504.87 g/mol
LogP9.32
Rot. Bonds17

About 16-sulfanylhexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate

16-sulfanylhexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate (PubChem CID 101086446) has the molecular formula C23H36O2S5 and a molecular weight of 504.87 g/mol. Its IUPAC name is 16-sulfanylhexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Name16-sulfanylhexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
PubChem CID101086446
Molecular FormulaC23H36O2S5
Molecular Weight504.87 g/mol
Exact Mass504.13
IUPAC Name16-sulfanylhexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESO=C(OCCCCCCCCCCCCCCCCS)C1=CSC(=C2SC=CS2)S1
InChIInChI=1S/C23H36O2S5/c24-21(20-19-29-23(30-20)22-27-17-18-28-22)25-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-26/h17-19,26H,1-16H2
InChIKeyUGMMGFZVZSBVMP-UHFFFAOYSA-N
XLogP9.32
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.87
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

20-Sulfanylicosyl prop-2-enoate
CID 85584459
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-Sulfanylhexyl 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 10556002
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
12-Sulfanyldodecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
CID 101086447
methyl 2-[4,5-bis[[(2S)-2-dodecoxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate
CID 101398877
hexadecyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate
CID 101663066
10-[[2-(1,3-Dithiol-2-ylidene)-1,3-dithiol-4-yl]methoxy]decyl 2-methylprop-2-enoate
CID 101806089

Frequently Asked Questions

What is the IUPAC name of 16-sulfanylhexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The IUPAC name of 16-sulfanylhexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate (CID 101086446) is 16-sulfanylhexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate.
What is the SMILES notation for 16-sulfanylhexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The canonical SMILES for 16-sulfanylhexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate is O=C(OCCCCCCCCCCCCCCCCS)C1=CSC(=C2SC=CS2)S1.
What is the InChIKey of 16-sulfanylhexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The InChIKey is UGMMGFZVZSBVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2S5/c24-21(20-19-29-23(30-20)22-27-17-18-28-22)25-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-26/h17-19,26H,1-16H2.
What are the key properties of 16-sulfanylhexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
16-sulfanylhexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate has a molecular weight of 504.87 g/mol, XLogP of 9.32, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-sulfanylhexadecyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 101086446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).