ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate

C15H22O2S — CID 43093183

IUPACethyl 3-(4-tert-butylphenyl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22O2S/c1-5-17-14(16)10-11-18-13-8-6-12(7-9-13)15(2,3)4/h6-9H,5,10-11H2,1-4H3
InChIKeyJSSZDSFCCDHDFZ-UHFFFAOYSA-N
MW266.41 g/mol
LogP4.03
Rot. Bonds5

About ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate

ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate (PubChem CID 43093183) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylphenyl)sulfanylpropanoate
PubChem CID43093183
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Nameethyl 3-(4-tert-butylphenyl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22O2S/c1-5-17-14(16)10-11-18-13-8-6-12(7-9-13)15(2,3)4/h6-9H,5,10-11H2,1-4H3
InChIKeyJSSZDSFCCDHDFZ-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate (CID 43093183) is ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate is CCOC(=O)CCSc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate?
The InChIKey is JSSZDSFCCDHDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c1-5-17-14(16)10-11-18-13-8-6-12(7-9-13)15(2,3)4/h6-9H,5,10-11H2,1-4H3.
What are the key properties of ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate?
ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate has a molecular weight of 266.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate is sourced from PubChem (CID 43093183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).