6-octadecylsulfanylhexanoic acid

C24H48O2S — CID 21260175

IUPAC6-octadecylsulfanylhexanoic acid
SMILESCCCCCCCCCCCCCCCCCCSCCCCCC(=O)O
InChIInChI=1S/C24H48O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-23-20-17-18-21-24(25)26/h2-23H2,1H3,(H,25,26)
InChIKeyUSRJNBBXHXXWBB-UHFFFAOYSA-N
MW400.71 g/mol
LogP8.63
Rot. Bonds23

About 6-octadecylsulfanylhexanoic acid

6-octadecylsulfanylhexanoic acid (PubChem CID 21260175) has the molecular formula C24H48O2S and a molecular weight of 400.71 g/mol. Its IUPAC name is 6-octadecylsulfanylhexanoic acid.

Molecular Properties

Compound Name6-octadecylsulfanylhexanoic acid
PubChem CID21260175
Molecular FormulaC24H48O2S
Molecular Weight400.71 g/mol
Exact Mass400.34
IUPAC Name6-octadecylsulfanylhexanoic acid
SMILESCCCCCCCCCCCCCCCCCCSCCCCCC(=O)O
InChIInChI=1S/C24H48O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-23-20-17-18-21-24(25)26/h2-23H2,1H3,(H,25,26)
InChIKeyUSRJNBBXHXXWBB-UHFFFAOYSA-N
XLogP8.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.71
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 131881076
CID 131881076
6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
pentakis(decanoic acid);tetradecanoic acid
CID 173200297
(1,12-13C2)dodecanoic acid
CID 71308916
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075

Frequently Asked Questions

What is the IUPAC name of 6-octadecylsulfanylhexanoic acid?
The IUPAC name of 6-octadecylsulfanylhexanoic acid (CID 21260175) is 6-octadecylsulfanylhexanoic acid.
What is the SMILES notation for 6-octadecylsulfanylhexanoic acid?
The canonical SMILES for 6-octadecylsulfanylhexanoic acid is CCCCCCCCCCCCCCCCCCSCCCCCC(=O)O.
What is the InChIKey of 6-octadecylsulfanylhexanoic acid?
The InChIKey is USRJNBBXHXXWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-23-20-17-18-21-24(25)26/h2-23H2,1H3,(H,25,26).
What are the key properties of 6-octadecylsulfanylhexanoic acid?
6-octadecylsulfanylhexanoic acid has a molecular weight of 400.71 g/mol, XLogP of 8.63, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octadecylsulfanylhexanoic acid is sourced from PubChem (CID 21260175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).