hexadecyl 11-sulfanylundecanoate

C27H54O2S — CID 155738867

IUPAChexadecyl 11-sulfanylundecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCS
InChIInChI=1S/C27H54O2S/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-22-25-29-27(28)24-21-18-15-12-14-17-20-23-26-30/h30H,2-26H2,1H3
InChIKeyCYIOQNVTRMMCIY-UHFFFAOYSA-N
MW442.79 g/mol
LogP9.45
Rot. Bonds25

About hexadecyl 11-sulfanylundecanoate

hexadecyl 11-sulfanylundecanoate (PubChem CID 155738867) has the molecular formula C27H54O2S and a molecular weight of 442.79 g/mol. Its IUPAC name is hexadecyl 11-sulfanylundecanoate.

Molecular Properties

Compound Namehexadecyl 11-sulfanylundecanoate
PubChem CID155738867
Molecular FormulaC27H54O2S
Molecular Weight442.79 g/mol
Exact Mass442.38
IUPAC Namehexadecyl 11-sulfanylundecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCS
InChIInChI=1S/C27H54O2S/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-22-25-29-27(28)24-21-18-15-12-14-17-20-23-26-30/h30H,2-26H2,1H3
InChIKeyCYIOQNVTRMMCIY-UHFFFAOYSA-N
XLogP9.45
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.79
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

8-sulfanyloctyl octanoate
CID 18962131
dodecyl 12-sulfanyldodecanoate
CID 91112425
8-sulfanyloctyl heptanoate
CID 19068332
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426
dotriacontyl octadecanoate
CID 175696466

Frequently Asked Questions

What is the IUPAC name of hexadecyl 11-sulfanylundecanoate?
The IUPAC name of hexadecyl 11-sulfanylundecanoate (CID 155738867) is hexadecyl 11-sulfanylundecanoate.
What is the SMILES notation for hexadecyl 11-sulfanylundecanoate?
The canonical SMILES for hexadecyl 11-sulfanylundecanoate is CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCS.
What is the InChIKey of hexadecyl 11-sulfanylundecanoate?
The InChIKey is CYIOQNVTRMMCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2S/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-22-25-29-27(28)24-21-18-15-12-14-17-20-23-26-30/h30H,2-26H2,1H3.
What are the key properties of hexadecyl 11-sulfanylundecanoate?
hexadecyl 11-sulfanylundecanoate has a molecular weight of 442.79 g/mol, XLogP of 9.45, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 11-sulfanylundecanoate is sourced from PubChem (CID 155738867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).