(E)-4-(benzenesulfinyl)-3-bromo-2-methylbut-3-en-2-ol

C11H13BrO2S — CID 134935679

IUPAC(E)-4-(benzenesulfinyl)-3-bromo-2-methylbut-3-en-2-ol
SMILESCC(C)(O)/C(Br)=C\S(=O)c1ccccc1
InChIInChI=1S/C11H13BrO2S/c1-11(2,13)10(12)8-15(14)9-6-4-3-5-7-9/h3-8,13H,1-2H3/b10-8+
InChIKeyUUKKZNJGLRSFHJ-CSKARUKUSA-N
MW289.19 g/mol
LogP2.80
Rot. Bonds3

About (E)-4-(benzenesulfinyl)-3-bromo-2-methylbut-3-en-2-ol

(E)-4-(benzenesulfinyl)-3-bromo-2-methylbut-3-en-2-ol (PubChem CID 134935679) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is (E)-4-(benzenesulfinyl)-3-bromo-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(benzenesulfinyl)-3-bromo-2-methylbut-3-en-2-ol
PubChem CID134935679
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Name(E)-4-(benzenesulfinyl)-3-bromo-2-methylbut-3-en-2-ol
SMILESCC(C)(O)/C(Br)=C\S(=O)c1ccccc1
InChIInChI=1S/C11H13BrO2S/c1-11(2,13)10(12)8-15(14)9-6-4-3-5-7-9/h3-8,13H,1-2H3/b10-8+
InChIKeyUUKKZNJGLRSFHJ-CSKARUKUSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(benzenesulfinyl)-3-bromo-2-methylbut-3-en-2-ol?
The IUPAC name of (E)-4-(benzenesulfinyl)-3-bromo-2-methylbut-3-en-2-ol (CID 134935679) is (E)-4-(benzenesulfinyl)-3-bromo-2-methylbut-3-en-2-ol.
What is the SMILES notation for (E)-4-(benzenesulfinyl)-3-bromo-2-methylbut-3-en-2-ol?
The canonical SMILES for (E)-4-(benzenesulfinyl)-3-bromo-2-methylbut-3-en-2-ol is CC(C)(O)/C(Br)=C\S(=O)c1ccccc1.
What is the InChIKey of (E)-4-(benzenesulfinyl)-3-bromo-2-methylbut-3-en-2-ol?
The InChIKey is UUKKZNJGLRSFHJ-CSKARUKUSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-11(2,13)10(12)8-15(14)9-6-4-3-5-7-9/h3-8,13H,1-2H3/b10-8+.
What are the key properties of (E)-4-(benzenesulfinyl)-3-bromo-2-methylbut-3-en-2-ol?
(E)-4-(benzenesulfinyl)-3-bromo-2-methylbut-3-en-2-ol has a molecular weight of 289.19 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(benzenesulfinyl)-3-bromo-2-methylbut-3-en-2-ol is sourced from PubChem (CID 134935679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).