1-[4-[(5-bromothiophen-2-yl)-hydroxymethyl]phenyl]ethenol

C13H11BrO2S — CID 165020332

IUPAC1-[4-[(5-bromothiophen-2-yl)-hydroxymethyl]phenyl]ethenol
SMILESC=C(O)c1ccc(C(O)c2ccc(Br)s2)cc1
InChIInChI=1S/C13H11BrO2S/c1-8(15)9-2-4-10(5-3-9)13(16)11-6-7-12(14)17-11/h2-7,13,15-16H,1H2
InChIKeyVACVTOSJVLCRCC-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.12
Rot. Bonds3

About 1-[4-[(5-bromothiophen-2-yl)-hydroxymethyl]phenyl]ethenol

1-[4-[(5-bromothiophen-2-yl)-hydroxymethyl]phenyl]ethenol (PubChem CID 165020332) has the molecular formula C13H11BrO2S and a molecular weight of 311.20 g/mol. Its IUPAC name is 1-[4-[(5-bromothiophen-2-yl)-hydroxymethyl]phenyl]ethenol.

Molecular Properties

Compound Name1-[4-[(5-bromothiophen-2-yl)-hydroxymethyl]phenyl]ethenol
PubChem CID165020332
Molecular FormulaC13H11BrO2S
Molecular Weight311.20 g/mol
Exact Mass309.97
IUPAC Name1-[4-[(5-bromothiophen-2-yl)-hydroxymethyl]phenyl]ethenol
SMILESC=C(O)c1ccc(C(O)c2ccc(Br)s2)cc1
InChIInChI=1S/C13H11BrO2S/c1-8(15)9-2-4-10(5-3-9)13(16)11-6-7-12(14)17-11/h2-7,13,15-16H,1H2
InChIKeyVACVTOSJVLCRCC-UHFFFAOYSA-N
XLogP4.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromothiophen-2-yl)-hydroxymethyl]phenyl]ethenol?
The IUPAC name of 1-[4-[(5-bromothiophen-2-yl)-hydroxymethyl]phenyl]ethenol (CID 165020332) is 1-[4-[(5-bromothiophen-2-yl)-hydroxymethyl]phenyl]ethenol.
What is the SMILES notation for 1-[4-[(5-bromothiophen-2-yl)-hydroxymethyl]phenyl]ethenol?
The canonical SMILES for 1-[4-[(5-bromothiophen-2-yl)-hydroxymethyl]phenyl]ethenol is C=C(O)c1ccc(C(O)c2ccc(Br)s2)cc1.
What is the InChIKey of 1-[4-[(5-bromothiophen-2-yl)-hydroxymethyl]phenyl]ethenol?
The InChIKey is VACVTOSJVLCRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2S/c1-8(15)9-2-4-10(5-3-9)13(16)11-6-7-12(14)17-11/h2-7,13,15-16H,1H2.
What are the key properties of 1-[4-[(5-bromothiophen-2-yl)-hydroxymethyl]phenyl]ethenol?
1-[4-[(5-bromothiophen-2-yl)-hydroxymethyl]phenyl]ethenol has a molecular weight of 311.20 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromothiophen-2-yl)-hydroxymethyl]phenyl]ethenol is sourced from PubChem (CID 165020332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).