1-(4-bromothiophen-3-yl)-2-phenylethane-1,2-diol

C12H11BrO2S — CID 103459511

IUPAC1-(4-bromothiophen-3-yl)-2-phenylethane-1,2-diol
SMILESOC(c1ccccc1)C(O)c1cscc1Br
InChIInChI=1S/C12H11BrO2S/c13-10-7-16-6-9(10)12(15)11(14)8-4-2-1-3-5-8/h1-7,11-12,14-15H
InChIKeyPSYZDAAXHASWHC-UHFFFAOYSA-N
MW299.19 g/mol
LogP3.28
Rot. Bonds3

About 1-(4-bromothiophen-3-yl)-2-phenylethane-1,2-diol

1-(4-bromothiophen-3-yl)-2-phenylethane-1,2-diol (PubChem CID 103459511) has the molecular formula C12H11BrO2S and a molecular weight of 299.19 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-phenylethane-1,2-diol.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-phenylethane-1,2-diol
PubChem CID103459511
Molecular FormulaC12H11BrO2S
Molecular Weight299.19 g/mol
Exact Mass297.97
IUPAC Name1-(4-bromothiophen-3-yl)-2-phenylethane-1,2-diol
SMILESOC(c1ccccc1)C(O)c1cscc1Br
InChIInChI=1S/C12H11BrO2S/c13-10-7-16-6-9(10)12(15)11(14)8-4-2-1-3-5-8/h1-7,11-12,14-15H
InChIKeyPSYZDAAXHASWHC-UHFFFAOYSA-N
XLogP3.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromothiophen-3-yl)-2-phenylethanol
CID 79596144
1,2-diphenylethane-1,2-diol
CID 159073808
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
(4-bromothiophen-3-yl)-(3-fluorophenyl)methanol
CID 79595378
1-(3-bromothiophen-2-yl)-2-phenylethane-1,2-diol
CID 103459382
N-[(4-bromothiophen-3-yl)-phenylmethyl]propan-1-amine
CID 79595968
1-(4-bromothiophen-3-yl)-2-cyclohexylethane-1,2-diol
CID 103459201
1-(4-bromothiophen-3-yl)-2-naphthalen-2-ylethanol
CID 105113172
(4-bromothiophen-3-yl)-(2-chloro-3-methylphenyl)methanol
CID 115820165
2-amino-1-(4-bromothiophen-3-yl)-2-phenylethanone
CID 116551297
benzene;2-phenylethane-1,1,2-triol
CID 174439943
(4-bromothiophen-3-yl)-[4-(dimethylamino)phenyl]methanol
CID 79595156

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-2-phenylethane-1,2-diol?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-phenylethane-1,2-diol (CID 103459511) is 1-(4-bromothiophen-3-yl)-2-phenylethane-1,2-diol.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-phenylethane-1,2-diol?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-phenylethane-1,2-diol is OC(c1ccccc1)C(O)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-phenylethane-1,2-diol?
The InChIKey is PSYZDAAXHASWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2S/c13-10-7-16-6-9(10)12(15)11(14)8-4-2-1-3-5-8/h1-7,11-12,14-15H.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-phenylethane-1,2-diol?
1-(4-bromothiophen-3-yl)-2-phenylethane-1,2-diol has a molecular weight of 299.19 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-2-phenylethane-1,2-diol is sourced from PubChem (CID 103459511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).