5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile

C10H6BrNOS — CID 131034398

IUPAC5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
SMILESN#Cc1cc(Br)c(CO)c2ccsc12
InChIInChI=1S/C10H6BrNOS/c11-9-3-6(4-12)10-7(1-2-14-10)8(9)5-13/h1-3,13H,5H2
InChIKeyYHXRHCUVQQAOFW-UHFFFAOYSA-N
MW268.13 g/mol
LogP3.03
Rot. Bonds1

About 5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile

5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile (PubChem CID 131034398) has the molecular formula C10H6BrNOS and a molecular weight of 268.13 g/mol. Its IUPAC name is 5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
PubChem CID131034398
Molecular FormulaC10H6BrNOS
Molecular Weight268.13 g/mol
Exact Mass266.94
IUPAC Name5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
SMILESN#Cc1cc(Br)c(CO)c2ccsc12
InChIInChI=1S/C10H6BrNOS/c11-9-3-6(4-12)10-7(1-2-14-10)8(9)5-13/h1-3,13H,5H2
InChIKeyYHXRHCUVQQAOFW-UHFFFAOYSA-N
XLogP3.03
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.13
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-amino-6-bromo-1-benzothiophene-4-carbonitrile
CID 130803419
6-bromo-7-(hydroxymethyl)-1-benzothiophen-4-ol
CID 131145125
(6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol
CID 130884273
7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 162352285
(5-bromo-4-ethyl-1-benzothiophen-7-yl)methanol
CID 131146100
[4-bromo-6-(chloromethyl)-1-benzothiophen-7-yl]methanol
CID 130901103
7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130969703
[6-bromo-7-(chloromethyl)-1-benzothiophen-4-yl]methanol
CID 130820878
(5-bromo-7-ethyl-1-benzothiophen-6-yl)methanol
CID 130898537
7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile
CID 130951708
6-fluoro-4-(hydroxymethyl)-1-benzothiophene-5-carbonitrile
CID 130951884
6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130884788

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
The IUPAC name of 5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile (CID 131034398) is 5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile is N#Cc1cc(Br)c(CO)c2ccsc12.
What is the InChIKey of 5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
The InChIKey is YHXRHCUVQQAOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNOS/c11-9-3-6(4-12)10-7(1-2-14-10)8(9)5-13/h1-3,13H,5H2.
What are the key properties of 5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile has a molecular weight of 268.13 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 131034398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).