tert-butyl 2-benzyl-3-(4-bromophenyl)sulfanylpropanoate

C20H23BrO2S — CID 20693363

IUPACtert-butyl 2-benzyl-3-(4-bromophenyl)sulfanylpropanoate
SMILESCC(C)(C)OC(=O)C(CSc1ccc(Br)cc1)Cc1ccccc1
InChIInChI=1S/C20H23BrO2S/c1-20(2,3)23-19(22)16(13-15-7-5-4-6-8-15)14-24-18-11-9-17(21)10-12-18/h4-12,16H,13-14H2,1-3H3
InChIKeyWOLYBDTYMVLIRI-UHFFFAOYSA-N
MW407.37 g/mol
LogP5.74
Rot. Bonds6

About tert-butyl 2-benzyl-3-(4-bromophenyl)sulfanylpropanoate

tert-butyl 2-benzyl-3-(4-bromophenyl)sulfanylpropanoate (PubChem CID 20693363) has the molecular formula C20H23BrO2S and a molecular weight of 407.37 g/mol. Its IUPAC name is tert-butyl 2-benzyl-3-(4-bromophenyl)sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-3-(4-bromophenyl)sulfanylpropanoate
PubChem CID20693363
Molecular FormulaC20H23BrO2S
Molecular Weight407.37 g/mol
Exact Mass406.06
IUPAC Nametert-butyl 2-benzyl-3-(4-bromophenyl)sulfanylpropanoate
SMILESCC(C)(C)OC(=O)C(CSc1ccc(Br)cc1)Cc1ccccc1
InChIInChI=1S/C20H23BrO2S/c1-20(2,3)23-19(22)16(13-15-7-5-4-6-8-15)14-24-18-11-9-17(21)10-12-18/h4-12,16H,13-14H2,1-3H3
InChIKeyWOLYBDTYMVLIRI-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.37
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-3-(4-bromophenyl)sulfanylpropanoate?
The IUPAC name of tert-butyl 2-benzyl-3-(4-bromophenyl)sulfanylpropanoate (CID 20693363) is tert-butyl 2-benzyl-3-(4-bromophenyl)sulfanylpropanoate.
What is the SMILES notation for tert-butyl 2-benzyl-3-(4-bromophenyl)sulfanylpropanoate?
The canonical SMILES for tert-butyl 2-benzyl-3-(4-bromophenyl)sulfanylpropanoate is CC(C)(C)OC(=O)C(CSc1ccc(Br)cc1)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-benzyl-3-(4-bromophenyl)sulfanylpropanoate?
The InChIKey is WOLYBDTYMVLIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO2S/c1-20(2,3)23-19(22)16(13-15-7-5-4-6-8-15)14-24-18-11-9-17(21)10-12-18/h4-12,16H,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-benzyl-3-(4-bromophenyl)sulfanylpropanoate?
tert-butyl 2-benzyl-3-(4-bromophenyl)sulfanylpropanoate has a molecular weight of 407.37 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-3-(4-bromophenyl)sulfanylpropanoate is sourced from PubChem (CID 20693363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).