(E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol

C13H17BrOS — CID 115403064

IUPAC(E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol
SMILESCC(C)c1cc(Br)ccc1OC/C=C/CS
InChIInChI=1S/C13H17BrOS/c1-10(2)12-9-11(14)5-6-13(12)15-7-3-4-8-16/h3-6,9-10,16H,7-8H2,1-2H3/b4-3+
InChIKeyGLEFNRSTLSGVGJ-ONEGZZNKSA-N
MW301.25 g/mol
LogP4.44
Rot. Bonds5

About (E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol

(E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol (PubChem CID 115403064) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is (E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol
PubChem CID115403064
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name(E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol
SMILESCC(C)c1cc(Br)ccc1OC/C=C/CS
InChIInChI=1S/C13H17BrOS/c1-10(2)12-9-11(14)5-6-13(12)15-7-3-4-8-16/h3-6,9-10,16H,7-8H2,1-2H3/b4-3+
InChIKeyGLEFNRSTLSGVGJ-ONEGZZNKSA-N
XLogP4.44
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene
CID 115402053
(1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine
CID 78937109
[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclobutyl]methanethiol
CID 113303065
4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene
CID 115401745
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957
[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cycloheptyl]methanethiol
CID 115403065
1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol
CID 115401723
4-bromo-2-propan-2-yl-1-propan-2-yloxybenzene
CID 22039362
4-bromo-1-(2-phenylethoxy)-2-propan-2-ylbenzene
CID 115401938
(1R)-1-[4-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]ethanamine
CID 102946834
4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline
CID 115402812
3-(4-bromo-2-propan-2-ylphenoxy)propanamide
CID 115401946

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol?
The IUPAC name of (E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol (CID 115403064) is (E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol?
The canonical SMILES for (E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol is CC(C)c1cc(Br)ccc1OC/C=C/CS.
What is the InChIKey of (E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol?
The InChIKey is GLEFNRSTLSGVGJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H17BrOS/c1-10(2)12-9-11(14)5-6-13(12)15-7-3-4-8-16/h3-6,9-10,16H,7-8H2,1-2H3/b4-3+.
What are the key properties of (E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol?
(E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol has a molecular weight of 301.25 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol is sourced from PubChem (CID 115403064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).