14-methylsulfanyldocosanoic acid

C23H46O2S — CID 134128397

IUPAC14-methylsulfanyldocosanoic acid
SMILESCCCCCCCCC(CCCCCCCCCCCCC(=O)O)SC
InChIInChI=1S/C23H46O2S/c1-3-4-5-6-13-16-19-22(26-2)20-17-14-11-9-7-8-10-12-15-18-21-23(24)25/h22H,3-21H2,1-2H3,(H,24,25)
InChIKeyCKZCAZWELNCGDA-UHFFFAOYSA-N
MW386.69 g/mol
LogP8.23
Rot. Bonds21

About 14-methylsulfanyldocosanoic acid

14-methylsulfanyldocosanoic acid (PubChem CID 134128397) has the molecular formula C23H46O2S and a molecular weight of 386.69 g/mol. Its IUPAC name is 14-methylsulfanyldocosanoic acid.

Molecular Properties

Compound Name14-methylsulfanyldocosanoic acid
PubChem CID134128397
Molecular FormulaC23H46O2S
Molecular Weight386.69 g/mol
Exact Mass386.32
IUPAC Name14-methylsulfanyldocosanoic acid
SMILESCCCCCCCCC(CCCCCCCCCCCCC(=O)O)SC
InChIInChI=1S/C23H46O2S/c1-3-4-5-6-13-16-19-22(26-2)20-17-14-11-9-7-8-10-12-15-18-21-23(24)25/h22H,3-21H2,1-2H3,(H,24,25)
InChIKeyCKZCAZWELNCGDA-UHFFFAOYSA-N
XLogP8.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.69
LogP ≤ 58.23
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

azane;bis(dodecanoic acid)
CID 173380144
azane;hexacosanoic acid
CID 173436690
azane;12-hydroxyoctadecanoic acid
CID 173370006
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
azane;octadecanoic acid;zinc
CID 175418700
henicosane;tetracontanoic acid
CID 175935348
pentakis(decanoic acid);tetradecanoic acid
CID 173200297
(1,12-13C2)dodecanoic acid
CID 71308916
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of 14-methylsulfanyldocosanoic acid?
The IUPAC name of 14-methylsulfanyldocosanoic acid (CID 134128397) is 14-methylsulfanyldocosanoic acid.
What is the SMILES notation for 14-methylsulfanyldocosanoic acid?
The canonical SMILES for 14-methylsulfanyldocosanoic acid is CCCCCCCCC(CCCCCCCCCCCCC(=O)O)SC.
What is the InChIKey of 14-methylsulfanyldocosanoic acid?
The InChIKey is CKZCAZWELNCGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2S/c1-3-4-5-6-13-16-19-22(26-2)20-17-14-11-9-7-8-10-12-15-18-21-23(24)25/h22H,3-21H2,1-2H3,(H,24,25).
What are the key properties of 14-methylsulfanyldocosanoic acid?
14-methylsulfanyldocosanoic acid has a molecular weight of 386.69 g/mol, XLogP of 8.23, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methylsulfanyldocosanoic acid is sourced from PubChem (CID 134128397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).