dodecyl 12-sulfanyldodecanoate

C24H48O2S — CID 91112425

IUPACdodecyl 12-sulfanyldodecanoate
SMILESCCCCCCCCCCCCOC(=O)CCCCCCCCCCCS
InChIInChI=1S/C24H48O2S/c1-2-3-4-5-6-7-10-13-16-19-22-26-24(25)21-18-15-12-9-8-11-14-17-20-23-27/h27H,2-23H2,1H3
InChIKeySMKYLGNKABNSHM-UHFFFAOYSA-N
MW400.71 g/mol
LogP8.28
Rot. Bonds22

About dodecyl 12-sulfanyldodecanoate

dodecyl 12-sulfanyldodecanoate (PubChem CID 91112425) has the molecular formula C24H48O2S and a molecular weight of 400.71 g/mol. Its IUPAC name is dodecyl 12-sulfanyldodecanoate.

Molecular Properties

Compound Namedodecyl 12-sulfanyldodecanoate
PubChem CID91112425
Molecular FormulaC24H48O2S
Molecular Weight400.71 g/mol
Exact Mass400.34
IUPAC Namedodecyl 12-sulfanyldodecanoate
SMILESCCCCCCCCCCCCOC(=O)CCCCCCCCCCCS
InChIInChI=1S/C24H48O2S/c1-2-3-4-5-6-7-10-13-16-19-22-26-24(25)21-18-15-12-9-8-11-14-17-20-23-27/h27H,2-23H2,1H3
InChIKeySMKYLGNKABNSHM-UHFFFAOYSA-N
XLogP8.28
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.71
LogP ≤ 58.28
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

hexadecyl 11-sulfanylundecanoate
CID 155738867
8-sulfanyloctyl octanoate
CID 18962131
8-sulfanyloctyl heptanoate
CID 19068332
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
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
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401

Frequently Asked Questions

What is the IUPAC name of dodecyl 12-sulfanyldodecanoate?
The IUPAC name of dodecyl 12-sulfanyldodecanoate (CID 91112425) is dodecyl 12-sulfanyldodecanoate.
What is the SMILES notation for dodecyl 12-sulfanyldodecanoate?
The canonical SMILES for dodecyl 12-sulfanyldodecanoate is CCCCCCCCCCCCOC(=O)CCCCCCCCCCCS.
What is the InChIKey of dodecyl 12-sulfanyldodecanoate?
The InChIKey is SMKYLGNKABNSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2S/c1-2-3-4-5-6-7-10-13-16-19-22-26-24(25)21-18-15-12-9-8-11-14-17-20-23-27/h27H,2-23H2,1H3.
What are the key properties of dodecyl 12-sulfanyldodecanoate?
dodecyl 12-sulfanyldodecanoate has a molecular weight of 400.71 g/mol, XLogP of 8.28, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 12-sulfanyldodecanoate is sourced from PubChem (CID 91112425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).