18-ethoxycarbothioylsulfanyloctadecanoic acid

C21H40O3S2 — CID 44542132

IUPAC18-ethoxycarbothioylsulfanyloctadecanoic acid
SMILESCCOC(=S)SCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H40O3S2/c1-2-24-21(25)26-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h2-19H2,1H3,(H,22,23)
InChIKeyNOZBRBHSHOJVIY-UHFFFAOYSA-N
MW404.68 g/mol
LogP7.37
Rot. Bonds19

About 18-ethoxycarbothioylsulfanyloctadecanoic acid

18-ethoxycarbothioylsulfanyloctadecanoic acid (PubChem CID 44542132) has the molecular formula C21H40O3S2 and a molecular weight of 404.68 g/mol. Its IUPAC name is 18-ethoxycarbothioylsulfanyloctadecanoic acid.

Molecular Properties

Compound Name18-ethoxycarbothioylsulfanyloctadecanoic acid
PubChem CID44542132
Molecular FormulaC21H40O3S2
Molecular Weight404.68 g/mol
Exact Mass404.24
IUPAC Name18-ethoxycarbothioylsulfanyloctadecanoic acid
SMILESCCOC(=S)SCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H40O3S2/c1-2-24-21(25)26-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h2-19H2,1H3,(H,22,23)
InChIKeyNOZBRBHSHOJVIY-UHFFFAOYSA-N
XLogP7.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-ethoxycarbothioylsulfanyloctadecanoic 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

11-(dimethylcarbamothioylsulfanyl)undecanoic acid
CID 15448416
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
ethyl 11-acetylsulfanylundecanoate
CID 122387380
octadecanoic acid;thiourea
CID 159716249
ethyl octanoate;octanoic acid
CID 18625122
6-octadecylsulfanylhexanoic acid
CID 21260175
6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid
CID 86116026
9-(3-ethoxy-3-oxopropoxy)-9-oxononanoic acid
CID 152519011
ethanamine;hexanedioic acid
CID 173189130

Frequently Asked Questions

What is the IUPAC name of 18-ethoxycarbothioylsulfanyloctadecanoic acid?
The IUPAC name of 18-ethoxycarbothioylsulfanyloctadecanoic acid (CID 44542132) is 18-ethoxycarbothioylsulfanyloctadecanoic acid.
What is the SMILES notation for 18-ethoxycarbothioylsulfanyloctadecanoic acid?
The canonical SMILES for 18-ethoxycarbothioylsulfanyloctadecanoic acid is CCOC(=S)SCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-ethoxycarbothioylsulfanyloctadecanoic acid?
The InChIKey is NOZBRBHSHOJVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3S2/c1-2-24-21(25)26-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h2-19H2,1H3,(H,22,23).
What are the key properties of 18-ethoxycarbothioylsulfanyloctadecanoic acid?
18-ethoxycarbothioylsulfanyloctadecanoic acid has a molecular weight of 404.68 g/mol, XLogP of 7.37, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-ethoxycarbothioylsulfanyloctadecanoic acid is sourced from PubChem (CID 44542132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).