thiophen-2-ylmethyl dodecanoate

C17H28O2S — CID 139970081

IUPACthiophen-2-ylmethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCc1cccs1
InChIInChI=1S/C17H28O2S/c1-2-3-4-5-6-7-8-9-10-13-17(18)19-15-16-12-11-14-20-16/h11-12,14H,2-10,13,15H2,1H3
InChIKeyPSXFFKZQUSAGFM-UHFFFAOYSA-N
MW296.48 g/mol
LogP5.71
Rot. Bonds12

About thiophen-2-ylmethyl dodecanoate

thiophen-2-ylmethyl dodecanoate (PubChem CID 139970081) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is thiophen-2-ylmethyl dodecanoate.

Molecular Properties

Compound Namethiophen-2-ylmethyl dodecanoate
PubChem CID139970081
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Namethiophen-2-ylmethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCc1cccs1
InChIInChI=1S/C17H28O2S/c1-2-3-4-5-6-7-8-9-10-13-17(18)19-15-16-12-11-14-20-16/h11-12,14H,2-10,13,15H2,1H3
InChIKeyPSXFFKZQUSAGFM-UHFFFAOYSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.48
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze thiophen-2-ylmethyl dodecanoate 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

thiophen-2-ylmethyl 5-aminohexanoate
CID 82846568
decyl 2-thiophen-2-ylacetate
CID 566129
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
[3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate
CID 91712233
benzyl heptadecanoate
CID 522569
benzyl 4-thiophen-2-ylbutanoate
CID 78759392
thiophen-2-ylmethyl 2-acetylsulfanylacetate
CID 139696751
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
thiophen-2-ylmethyl 3-(4-methylanilino)propanoate
CID 60717468
(4-propylphenyl)methyl decanoate
CID 23119708
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl dodecanoate?
The IUPAC name of thiophen-2-ylmethyl dodecanoate (CID 139970081) is thiophen-2-ylmethyl dodecanoate.
What is the SMILES notation for thiophen-2-ylmethyl dodecanoate?
The canonical SMILES for thiophen-2-ylmethyl dodecanoate is CCCCCCCCCCCC(=O)OCc1cccs1.
What is the InChIKey of thiophen-2-ylmethyl dodecanoate?
The InChIKey is PSXFFKZQUSAGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-2-3-4-5-6-7-8-9-10-13-17(18)19-15-16-12-11-14-20-16/h11-12,14H,2-10,13,15H2,1H3.
What are the key properties of thiophen-2-ylmethyl dodecanoate?
thiophen-2-ylmethyl dodecanoate has a molecular weight of 296.48 g/mol, XLogP of 5.71, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl dodecanoate is sourced from PubChem (CID 139970081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).