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

C10H7NO2S — CID 130792551

IUPAC4-hydroxy-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
SMILESN#Cc1ccc(O)c2cc(CO)sc12
InChIInChI=1S/C10H7NO2S/c11-4-6-1-2-9(13)8-3-7(5-12)14-10(6)8/h1-3,12-13H,5H2
InChIKeyYLIPEBYTRXSWRO-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.97
Rot. Bonds1

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

4-hydroxy-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile (PubChem CID 130792551) has the molecular formula C10H7NO2S and a molecular weight of 205.24 g/mol. Its IUPAC name is 4-hydroxy-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
PubChem CID130792551
Molecular FormulaC10H7NO2S
Molecular Weight205.24 g/mol
Exact Mass205.02
IUPAC Name4-hydroxy-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
SMILESN#Cc1ccc(O)c2cc(CO)sc12
InChIInChI=1S/C10H7NO2S/c11-4-6-1-2-9(13)8-3-7(5-12)14-10(6)8/h1-3,12-13H,5H2
InChIKeyYLIPEBYTRXSWRO-UHFFFAOYSA-N
XLogP1.97
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile
CID 130884878
3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130985105
2,3-diamino-4-hydroxybenzonitrile
CID 171010799
2-(hydroxymethyl)-4-sulfanyl-1-benzothiophene-6-carbonitrile
CID 131214285
2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130926407
2-(hydroxymethyl)-7-methylsulfanyl-1-benzothiophen-6-ol
CID 131057252
4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile
CID 131033923
7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 162352285
7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile
CID 131002187
2,4-dihydroxybenzonitrile
CID 3017520
[15-(hydroxymethyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methanol
CID 69098040
3-ethoxy-4-hydroxy-2-nitrobenzonitrile
CID 2990368

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
The IUPAC name of 4-hydroxy-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile (CID 130792551) is 4-hydroxy-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 4-hydroxy-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 4-hydroxy-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile is N#Cc1ccc(O)c2cc(CO)sc12.
What is the InChIKey of 4-hydroxy-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
The InChIKey is YLIPEBYTRXSWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S/c11-4-6-1-2-9(13)8-3-7(5-12)14-10(6)8/h1-3,12-13H,5H2.
What are the key properties of 4-hydroxy-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
4-hydroxy-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile has a molecular weight of 205.24 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 130792551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).