ethyl 2-(4-tert-butylphenyl)sulfanyloctanoate

C20H32O2S — CID 14995385

IUPACethyl 2-(4-tert-butylphenyl)sulfanyloctanoate
SMILESCCCCCCC(Sc1ccc(C(C)(C)C)cc1)C(=O)OCC
InChIInChI=1S/C20H32O2S/c1-6-8-9-10-11-18(19(21)22-7-2)23-17-14-12-16(13-15-17)20(3,4)5/h12-15,18H,6-11H2,1-5H3
InChIKeyVECLTVLGIVBURY-UHFFFAOYSA-N
MW336.54 g/mol
LogP5.98
Rot. Bonds9

About ethyl 2-(4-tert-butylphenyl)sulfanyloctanoate

ethyl 2-(4-tert-butylphenyl)sulfanyloctanoate (PubChem CID 14995385) has the molecular formula C20H32O2S and a molecular weight of 336.54 g/mol. Its IUPAC name is ethyl 2-(4-tert-butylphenyl)sulfanyloctanoate.

Molecular Properties

Compound Nameethyl 2-(4-tert-butylphenyl)sulfanyloctanoate
PubChem CID14995385
Molecular FormulaC20H32O2S
Molecular Weight336.54 g/mol
Exact Mass336.21
IUPAC Nameethyl 2-(4-tert-butylphenyl)sulfanyloctanoate
SMILESCCCCCCC(Sc1ccc(C(C)(C)C)cc1)C(=O)OCC
InChIInChI=1S/C20H32O2S/c1-6-8-9-10-11-18(19(21)22-7-2)23-17-14-12-16(13-15-17)20(3,4)5/h12-15,18H,6-11H2,1-5H3
InChIKeyVECLTVLGIVBURY-UHFFFAOYSA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-tert-butylphenyl)sulfanyloctanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-tert-butylphenyl)sulfanyloctanoate?
The IUPAC name of ethyl 2-(4-tert-butylphenyl)sulfanyloctanoate (CID 14995385) is ethyl 2-(4-tert-butylphenyl)sulfanyloctanoate.
What is the SMILES notation for ethyl 2-(4-tert-butylphenyl)sulfanyloctanoate?
The canonical SMILES for ethyl 2-(4-tert-butylphenyl)sulfanyloctanoate is CCCCCCC(Sc1ccc(C(C)(C)C)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(4-tert-butylphenyl)sulfanyloctanoate?
The InChIKey is VECLTVLGIVBURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2S/c1-6-8-9-10-11-18(19(21)22-7-2)23-17-14-12-16(13-15-17)20(3,4)5/h12-15,18H,6-11H2,1-5H3.
What are the key properties of ethyl 2-(4-tert-butylphenyl)sulfanyloctanoate?
ethyl 2-(4-tert-butylphenyl)sulfanyloctanoate has a molecular weight of 336.54 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-tert-butylphenyl)sulfanyloctanoate is sourced from PubChem (CID 14995385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).