7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile

C11H9NOS — CID 130884878

IUPAC7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile
SMILESCc1cc2c(C#N)ccc(CO)c2s1
InChIInChI=1S/C11H9NOS/c1-7-4-10-8(5-12)2-3-9(6-13)11(10)14-7/h2-4,13H,6H2,1H3
InChIKeyCBWPMVGZJFPQAO-UHFFFAOYSA-N
MW203.27 g/mol
LogP2.57
Rot. Bonds1

About 7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile

7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile (PubChem CID 130884878) has the molecular formula C11H9NOS and a molecular weight of 203.27 g/mol. Its IUPAC name is 7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile
PubChem CID130884878
Molecular FormulaC11H9NOS
Molecular Weight203.27 g/mol
Exact Mass203.04
IUPAC Name7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile
SMILESCc1cc2c(C#N)ccc(CO)c2s1
InChIInChI=1S/C11H9NOS/c1-7-4-10-8(5-12)2-3-9(6-13)11(10)14-7/h2-4,13H,6H2,1H3
InChIKeyCBWPMVGZJFPQAO-UHFFFAOYSA-N
XLogP2.57
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile?
The IUPAC name of 7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile (CID 130884878) is 7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile is Cc1cc2c(C#N)ccc(CO)c2s1.
What is the InChIKey of 7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile?
The InChIKey is CBWPMVGZJFPQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NOS/c1-7-4-10-8(5-12)2-3-9(6-13)11(10)14-7/h2-4,13H,6H2,1H3.
What are the key properties of 7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile?
7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile has a molecular weight of 203.27 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 130884878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).