1-(1-benzothiophen-6-yl)-4-bromobutane-1,2-diol

C12H13BrO2S — CID 171892154

IUPAC1-(1-benzothiophen-6-yl)-4-bromobutane-1,2-diol
SMILESOC(CCBr)C(O)c1ccc2ccsc2c1
InChIInChI=1S/C12H13BrO2S/c13-5-3-10(14)12(15)9-2-1-8-4-6-16-11(8)7-9/h1-2,4,6-7,10,12,14-15H,3,5H2
InChIKeyBEHOBIJVZMWGSU-UHFFFAOYSA-N
MW301.21 g/mol
LogP3.08
Rot. Bonds4

About 1-(1-benzothiophen-6-yl)-4-bromobutane-1,2-diol

1-(1-benzothiophen-6-yl)-4-bromobutane-1,2-diol (PubChem CID 171892154) has the molecular formula C12H13BrO2S and a molecular weight of 301.21 g/mol. Its IUPAC name is 1-(1-benzothiophen-6-yl)-4-bromobutane-1,2-diol.

Molecular Properties

Compound Name1-(1-benzothiophen-6-yl)-4-bromobutane-1,2-diol
PubChem CID171892154
Molecular FormulaC12H13BrO2S
Molecular Weight301.21 g/mol
Exact Mass299.98
IUPAC Name1-(1-benzothiophen-6-yl)-4-bromobutane-1,2-diol
SMILESOC(CCBr)C(O)c1ccc2ccsc2c1
InChIInChI=1S/C12H13BrO2S/c13-5-3-10(14)12(15)9-2-1-8-4-6-16-11(8)7-9/h1-2,4,6-7,10,12,14-15H,3,5H2
InChIKeyBEHOBIJVZMWGSU-UHFFFAOYSA-N
XLogP3.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(1-benzothiophen-6-yl)butane-1,2-diol
CID 171881402
1-(1-benzothiophen-6-yl)propane-1,2,3-triol
CID 170817998
4-bromo-1-naphthalen-2-ylbutane-1,2-diol
CID 171892195
1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820018
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
N-[4-(1-benzothiophen-5-yl)-3,4-dihydroxybutyl]acetamide
CID 171883191
4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171893096
4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol
CID 171892306
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
2-(4-bromo-1,2-dihydroxybutyl)fluoren-9-one
CID 171893035
5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile
CID 171892016
4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171891906

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-6-yl)-4-bromobutane-1,2-diol?
The IUPAC name of 1-(1-benzothiophen-6-yl)-4-bromobutane-1,2-diol (CID 171892154) is 1-(1-benzothiophen-6-yl)-4-bromobutane-1,2-diol.
What is the SMILES notation for 1-(1-benzothiophen-6-yl)-4-bromobutane-1,2-diol?
The canonical SMILES for 1-(1-benzothiophen-6-yl)-4-bromobutane-1,2-diol is OC(CCBr)C(O)c1ccc2ccsc2c1.
What is the InChIKey of 1-(1-benzothiophen-6-yl)-4-bromobutane-1,2-diol?
The InChIKey is BEHOBIJVZMWGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2S/c13-5-3-10(14)12(15)9-2-1-8-4-6-16-11(8)7-9/h1-2,4,6-7,10,12,14-15H,3,5H2.
What are the key properties of 1-(1-benzothiophen-6-yl)-4-bromobutane-1,2-diol?
1-(1-benzothiophen-6-yl)-4-bromobutane-1,2-diol has a molecular weight of 301.21 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-6-yl)-4-bromobutane-1,2-diol is sourced from PubChem (CID 171892154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).