3-(2-carboxyethylsulfanyl)hexadecanoic acid

C19H36O4S — CID 87389625

IUPAC3-(2-carboxyethylsulfanyl)hexadecanoic acid
SMILESCCCCCCCCCCCCCC(CC(=O)O)SCCC(=O)O
InChIInChI=1S/C19H36O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(16-19(22)23)24-15-14-18(20)21/h17H,2-16H2,1H3,(H,20,21)(H,22,23)
InChIKeyDQTSZRCDKHFMPP-UHFFFAOYSA-N
MW360.56 g/mol
LogP5.74
Rot. Bonds18

About 3-(2-carboxyethylsulfanyl)hexadecanoic acid

3-(2-carboxyethylsulfanyl)hexadecanoic acid (PubChem CID 87389625) has the molecular formula C19H36O4S and a molecular weight of 360.56 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfanyl)hexadecanoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylsulfanyl)hexadecanoic acid
PubChem CID87389625
Molecular FormulaC19H36O4S
Molecular Weight360.56 g/mol
Exact Mass360.23
IUPAC Name3-(2-carboxyethylsulfanyl)hexadecanoic acid
SMILESCCCCCCCCCCCCCC(CC(=O)O)SCCC(=O)O
InChIInChI=1S/C19H36O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(16-19(22)23)24-15-14-18(20)21/h17H,2-16H2,1H3,(H,20,21)(H,22,23)
InChIKeyDQTSZRCDKHFMPP-UHFFFAOYSA-N
XLogP5.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.56
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-carboxyethylsulfanyl)hexadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-dodecan-6-ylsulfanylpropanoic acid
CID 174771221
3-dodecan-3-ylsulfanylpropanoic acid
CID 150693246
3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid
CID 139912901
14-methylsulfanyldocosanoic acid
CID 134128397
(9S,10R)-10-(2-carboxyethylsulfanyl)-9-hydroxyoctadecanoic acid
CID 10046839
7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid
CID 15592179
6-(2-carboxyethylsulfanyl)-7-hydroxyoctadecanoic acid
CID 15591295
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid
CID 21317536
3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid
CID 54072921
3-tetradecyloctadecanoic acid
CID 18954670
3-heptylpentanedioic acid
CID 14574131

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylsulfanyl)hexadecanoic acid?
The IUPAC name of 3-(2-carboxyethylsulfanyl)hexadecanoic acid (CID 87389625) is 3-(2-carboxyethylsulfanyl)hexadecanoic acid.
What is the SMILES notation for 3-(2-carboxyethylsulfanyl)hexadecanoic acid?
The canonical SMILES for 3-(2-carboxyethylsulfanyl)hexadecanoic acid is CCCCCCCCCCCCCC(CC(=O)O)SCCC(=O)O.
What is the InChIKey of 3-(2-carboxyethylsulfanyl)hexadecanoic acid?
The InChIKey is DQTSZRCDKHFMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(16-19(22)23)24-15-14-18(20)21/h17H,2-16H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-(2-carboxyethylsulfanyl)hexadecanoic acid?
3-(2-carboxyethylsulfanyl)hexadecanoic acid has a molecular weight of 360.56 g/mol, XLogP of 5.74, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfanyl)hexadecanoic acid is sourced from PubChem (CID 87389625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).