2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile

C10H7NOS — CID 62699836

IUPAC2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile
SMILESN#CC(O)c1csc2ccccc12
InChIInChI=1S/C10H7NOS/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6,9,12H
InChIKeyJROQZMUCGOLGFA-UHFFFAOYSA-N
MW189.24 g/mol
LogP2.46
Rot. Bonds1

About 2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile

2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile (PubChem CID 62699836) has the molecular formula C10H7NOS and a molecular weight of 189.24 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile
PubChem CID62699836
Molecular FormulaC10H7NOS
Molecular Weight189.24 g/mol
Exact Mass189.02
IUPAC Name2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile
SMILESN#CC(O)c1csc2ccccc12
InChIInChI=1S/C10H7NOS/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6,9,12H
InChIKeyJROQZMUCGOLGFA-UHFFFAOYSA-N
XLogP2.46
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzothiophen-3-yl)prop-2-yn-1-ol
CID 64914371
3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79136552
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
(R)-1-benzothiophen-3-yl(phenyl)methanol
CID 101489601
(1R)-1-(1-benzothiophen-3-yl)-2,2,2-trifluoroethanol
CID 71757522
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
3-(dibromomethyl)-1-benzothiophene
CID 175195145
2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile
CID 116960619
1-(1-benzothiophen-3-yl)-N,N-dimethylethanamine
CID 116914688
(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid
CID 94550405
1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol
CID 116831065
3-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-ol
CID 60733920

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile?
The IUPAC name of 2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile (CID 62699836) is 2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile is N#CC(O)c1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile?
The InChIKey is JROQZMUCGOLGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NOS/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6,9,12H.
What are the key properties of 2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile?
2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile has a molecular weight of 189.24 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile is sourced from PubChem (CID 62699836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).