ethyl 3-(2-tert-butylsulfanylcyclopenta-2,4-dien-1-yl)propanoate

C14H22O2S — CID 131749380

IUPACethyl 3-(2-tert-butylsulfanylcyclopenta-2,4-dien-1-yl)propanoate
SMILESCCOC(=O)CCC1C=CC=C1SC(C)(C)C
InChIInChI=1S/C14H22O2S/c1-5-16-13(15)10-9-11-7-6-8-12(11)17-14(2,3)4/h6-8,11H,5,9-10H2,1-4H3
InChIKeyBUIVIILWLDXOID-UHFFFAOYSA-N
MW254.39 g/mol
LogP3.93
Rot. Bonds5

About ethyl 3-(2-tert-butylsulfanylcyclopenta-2,4-dien-1-yl)propanoate

ethyl 3-(2-tert-butylsulfanylcyclopenta-2,4-dien-1-yl)propanoate (PubChem CID 131749380) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is ethyl 3-(2-tert-butylsulfanylcyclopenta-2,4-dien-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-tert-butylsulfanylcyclopenta-2,4-dien-1-yl)propanoate
PubChem CID131749380
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Nameethyl 3-(2-tert-butylsulfanylcyclopenta-2,4-dien-1-yl)propanoate
SMILESCCOC(=O)CCC1C=CC=C1SC(C)(C)C
InChIInChI=1S/C14H22O2S/c1-5-16-13(15)10-9-11-7-6-8-12(11)17-14(2,3)4/h6-8,11H,5,9-10H2,1-4H3
InChIKeyBUIVIILWLDXOID-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-(2-tert-butylsulfanylcyclopenta-2,4-dien-1-yl)propanoate 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 3-(2-tert-butylsulfanylcyclopenta-2,4-dien-1-yl)propanoate?
The IUPAC name of ethyl 3-(2-tert-butylsulfanylcyclopenta-2,4-dien-1-yl)propanoate (CID 131749380) is ethyl 3-(2-tert-butylsulfanylcyclopenta-2,4-dien-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(2-tert-butylsulfanylcyclopenta-2,4-dien-1-yl)propanoate?
The canonical SMILES for ethyl 3-(2-tert-butylsulfanylcyclopenta-2,4-dien-1-yl)propanoate is CCOC(=O)CCC1C=CC=C1SC(C)(C)C.
What is the InChIKey of ethyl 3-(2-tert-butylsulfanylcyclopenta-2,4-dien-1-yl)propanoate?
The InChIKey is BUIVIILWLDXOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-5-16-13(15)10-9-11-7-6-8-12(11)17-14(2,3)4/h6-8,11H,5,9-10H2,1-4H3.
What are the key properties of ethyl 3-(2-tert-butylsulfanylcyclopenta-2,4-dien-1-yl)propanoate?
ethyl 3-(2-tert-butylsulfanylcyclopenta-2,4-dien-1-yl)propanoate has a molecular weight of 254.39 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-tert-butylsulfanylcyclopenta-2,4-dien-1-yl)propanoate is sourced from PubChem (CID 131749380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).