7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile

C10H7NO2S — CID 131002187

IUPAC7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2c(O)cccc2c1CO
InChIInChI=1S/C10H7NO2S/c11-4-9-7(5-12)6-2-1-3-8(13)10(6)14-9/h1-3,12-13H,5H2
InChIKeyKHSPRAIPGCIRKR-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.97
Rot. Bonds1

About 7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile

7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile (PubChem CID 131002187) has the molecular formula C10H7NO2S and a molecular weight of 205.24 g/mol. Its IUPAC name is 7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile
PubChem CID131002187
Molecular FormulaC10H7NO2S
Molecular Weight205.24 g/mol
Exact Mass205.02
IUPAC Name7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2c(O)cccc2c1CO
InChIInChI=1S/C10H7NO2S/c11-4-9-7(5-12)6-2-1-3-8(13)10(6)14-9/h1-3,12-13H,5H2
InChIKeyKHSPRAIPGCIRKR-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-hydroxy-3-sulfanyl-1-benzothiophene-2-carbonitrile
CID 131169600
3-amino-7-hydroxy-1-benzothiophene-2-carbonitrile
CID 83817935
7-amino-3-ethyl-1-benzothiophene-2-carbonitrile
CID 130792126
7-bromo-3-(hydroxymethyl)-1-benzothiophen-2-ol
CID 130969980
3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile
CID 130971089
3-(2-aminoethyl)-7-methoxy-1-benzothiophene-2-carbonitrile;hydrochloride
CID 135379879
3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130985105
(2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol
CID 131150724
2-(bromomethyl)-1-benzothiophene-3,7-diol
CID 130969357
4-hydroxy-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130792551
7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 130805674
lithium;butane;6-ethyldibenzothiophen-4-ol
CID 87765195

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile?
The IUPAC name of 7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile (CID 131002187) is 7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile is N#Cc1sc2c(O)cccc2c1CO.
What is the InChIKey of 7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile?
The InChIKey is KHSPRAIPGCIRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S/c11-4-9-7(5-12)6-2-1-3-8(13)10(6)14-9/h1-3,12-13H,5H2.
What are the key properties of 7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile?
7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-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 7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 131002187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).