tert-butyl 2-[2-[(E)-4-(4-bromophenyl)but-3-enyl]sulfanylethoxy]benzoate

C23H27BrO3S — CID 166336100

IUPACtert-butyl 2-[2-[(E)-4-(4-bromophenyl)but-3-enyl]sulfanylethoxy]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1OCCSCC/C=C/c1ccc(Br)cc1
InChIInChI=1S/C23H27BrO3S/c1-23(2,3)27-22(25)20-9-4-5-10-21(20)26-15-17-28-16-7-6-8-18-11-13-19(24)14-12-18/h4-6,8-14H,7,15-17H2,1-3H3/b8-6+
InChIKeyBKGWKQKJMNXSBL-SOFGYWHQSA-N
MW463.44 g/mol
LogP6.62
Rot. Bonds9

About tert-butyl 2-[2-[(E)-4-(4-bromophenyl)but-3-enyl]sulfanylethoxy]benzoate

tert-butyl 2-[2-[(E)-4-(4-bromophenyl)but-3-enyl]sulfanylethoxy]benzoate (PubChem CID 166336100) has the molecular formula C23H27BrO3S and a molecular weight of 463.44 g/mol. Its IUPAC name is tert-butyl 2-[2-[(E)-4-(4-bromophenyl)but-3-enyl]sulfanylethoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(E)-4-(4-bromophenyl)but-3-enyl]sulfanylethoxy]benzoate
PubChem CID166336100
Molecular FormulaC23H27BrO3S
Molecular Weight463.44 g/mol
Exact Mass462.09
IUPAC Nametert-butyl 2-[2-[(E)-4-(4-bromophenyl)but-3-enyl]sulfanylethoxy]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1OCCSCC/C=C/c1ccc(Br)cc1
InChIInChI=1S/C23H27BrO3S/c1-23(2,3)27-22(25)20-9-4-5-10-21(20)26-15-17-28-16-7-6-8-18-11-13-19(24)14-12-18/h4-6,8-14H,7,15-17H2,1-3H3/b8-6+
InChIKeyBKGWKQKJMNXSBL-SOFGYWHQSA-N
XLogP6.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(E)-4-(4-bromophenyl)but-3-enyl]sulfanylethoxy]benzoate?
The IUPAC name of tert-butyl 2-[2-[(E)-4-(4-bromophenyl)but-3-enyl]sulfanylethoxy]benzoate (CID 166336100) is tert-butyl 2-[2-[(E)-4-(4-bromophenyl)but-3-enyl]sulfanylethoxy]benzoate.
What is the SMILES notation for tert-butyl 2-[2-[(E)-4-(4-bromophenyl)but-3-enyl]sulfanylethoxy]benzoate?
The canonical SMILES for tert-butyl 2-[2-[(E)-4-(4-bromophenyl)but-3-enyl]sulfanylethoxy]benzoate is CC(C)(C)OC(=O)c1ccccc1OCCSCC/C=C/c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-[2-[(E)-4-(4-bromophenyl)but-3-enyl]sulfanylethoxy]benzoate?
The InChIKey is BKGWKQKJMNXSBL-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H27BrO3S/c1-23(2,3)27-22(25)20-9-4-5-10-21(20)26-15-17-28-16-7-6-8-18-11-13-19(24)14-12-18/h4-6,8-14H,7,15-17H2,1-3H3/b8-6+.
What are the key properties of tert-butyl 2-[2-[(E)-4-(4-bromophenyl)but-3-enyl]sulfanylethoxy]benzoate?
tert-butyl 2-[2-[(E)-4-(4-bromophenyl)but-3-enyl]sulfanylethoxy]benzoate has a molecular weight of 463.44 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(E)-4-(4-bromophenyl)but-3-enyl]sulfanylethoxy]benzoate is sourced from PubChem (CID 166336100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).