3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile

C11H9NOS — CID 131014385

IUPAC3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile
SMILESCc1c(C#N)ccc2scc(CO)c12
InChIInChI=1S/C11H9NOS/c1-7-8(4-12)2-3-10-11(7)9(5-13)6-14-10/h2-3,6,13H,5H2,1H3
InChIKeyMMYMOLBSDBRPQS-UHFFFAOYSA-N
MW203.27 g/mol
LogP2.57
Rot. Bonds1

About 3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile

3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile (PubChem CID 131014385) has the molecular formula C11H9NOS and a molecular weight of 203.27 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile
PubChem CID131014385
Molecular FormulaC11H9NOS
Molecular Weight203.27 g/mol
Exact Mass203.04
IUPAC Name3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile
SMILESCc1c(C#N)ccc2scc(CO)c12
InChIInChI=1S/C11H9NOS/c1-7-8(4-12)2-3-10-11(7)9(5-13)6-14-10/h2-3,6,13H,5H2,1H3
InChIKeyMMYMOLBSDBRPQS-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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Related Compounds

3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130987967
4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile
CID 130817031
4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile
CID 131581484
7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile
CID 131080388
3-amino-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130839642
4-amino-5-methyl-1-benzothiophene-3-carbonitrile
CID 130803327
[4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol
CID 130885352
[5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol
CID 131123869
(4-fluoro-1-benzothiophen-3-yl)methanol
CID 117119260
[4-(aminomethyl)-1-benzothiophen-3-yl]methanol
CID 117170804
3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile
CID 130951900
7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile
CID 130884878

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile?
The IUPAC name of 3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile (CID 131014385) is 3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile is Cc1c(C#N)ccc2scc(CO)c12.
What is the InChIKey of 3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile?
The InChIKey is MMYMOLBSDBRPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NOS/c1-7-8(4-12)2-3-10-11(7)9(5-13)6-14-10/h2-3,6,13H,5H2,1H3.
What are the key properties of 3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile?
3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-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 3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 131014385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).