tert-butyl 3-phenylsulfanylpropanoate

C13H18O2S — CID 12030892

IUPACtert-butyl 3-phenylsulfanylpropanoate
SMILESCC(C)(C)OC(=O)CCSc1ccccc1
InChIInChI=1S/C13H18O2S/c1-13(2,3)15-12(14)9-10-16-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyAGAKIQOTHICNIJ-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.51
Rot. Bonds4

About tert-butyl 3-phenylsulfanylpropanoate

tert-butyl 3-phenylsulfanylpropanoate (PubChem CID 12030892) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is tert-butyl 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-phenylsulfanylpropanoate
PubChem CID12030892
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Nametert-butyl 3-phenylsulfanylpropanoate
SMILESCC(C)(C)OC(=O)CCSc1ccccc1
InChIInChI=1S/C13H18O2S/c1-13(2,3)15-12(14)9-10-16-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyAGAKIQOTHICNIJ-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-phenylsulfanylpropanoate?
The IUPAC name of tert-butyl 3-phenylsulfanylpropanoate (CID 12030892) is tert-butyl 3-phenylsulfanylpropanoate.
What is the SMILES notation for tert-butyl 3-phenylsulfanylpropanoate?
The canonical SMILES for tert-butyl 3-phenylsulfanylpropanoate is CC(C)(C)OC(=O)CCSc1ccccc1.
What is the InChIKey of tert-butyl 3-phenylsulfanylpropanoate?
The InChIKey is AGAKIQOTHICNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-13(2,3)15-12(14)9-10-16-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-phenylsulfanylpropanoate?
tert-butyl 3-phenylsulfanylpropanoate has a molecular weight of 238.35 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenylsulfanylpropanoate is sourced from PubChem (CID 12030892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).