2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile

C10H6BrNOS — CID 131014306

IUPAC2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
SMILESN#Cc1cccc2sc(Br)c(CO)c12
InChIInChI=1S/C10H6BrNOS/c11-10-7(5-13)9-6(4-12)2-1-3-8(9)14-10/h1-3,13H,5H2
InChIKeyZGKFZDHMJSXGBS-UHFFFAOYSA-N
MW268.13 g/mol
LogP3.03
Rot. Bonds1

About 2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile

2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile (PubChem CID 131014306) has the molecular formula C10H6BrNOS and a molecular weight of 268.13 g/mol. Its IUPAC name is 2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
PubChem CID131014306
Molecular FormulaC10H6BrNOS
Molecular Weight268.13 g/mol
Exact Mass266.94
IUPAC Name2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
SMILESN#Cc1cccc2sc(Br)c(CO)c12
InChIInChI=1S/C10H6BrNOS/c11-10-7(5-13)9-6(4-12)2-1-3-8(9)14-10/h1-3,13H,5H2
InChIKeyZGKFZDHMJSXGBS-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

2-bromo-3-methyl-1-benzothiophene-4-carbonitrile
CID 130820883
9-aminodibenzothiophene-1-carbonitrile
CID 146518080
2-hydroxy-1-benzothiophene-3,4-dicarbonitrile
CID 130816979
3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile
CID 130971089
(4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol
CID 130820936
3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile
CID 144830653
3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 130898218
3-iodo-1-benzothiophene-4-carbonitrile
CID 176569113
(2-chloro-4-ethyl-1-benzothiophen-3-yl)methanol
CID 131217352
(4-amino-2-methylsulfanyl-1-benzothiophen-3-yl)methanol
CID 130816502
3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile
CID 130788905
3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130985105

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile?
The IUPAC name of 2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile (CID 131014306) is 2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile is N#Cc1cccc2sc(Br)c(CO)c12.
What is the InChIKey of 2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile?
The InChIKey is ZGKFZDHMJSXGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNOS/c11-10-7(5-13)9-6(4-12)2-1-3-8(9)14-10/h1-3,13H,5H2.
What are the key properties of 2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile?
2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-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 2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 131014306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).