2-(hydroxymethyl)-3-thiophen-2-ylpropanenitrile

C8H9NOS — CID 55163473

IUPAC2-(hydroxymethyl)-3-thiophen-2-ylpropanenitrile
SMILESN#CC(CO)Cc1cccs1
InChIInChI=1S/C8H9NOS/c9-5-7(6-10)4-8-2-1-3-11-8/h1-3,7,10H,4,6H2
InChIKeyVLGGRPUWGPUWSJ-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.42
Rot. Bonds3

About 2-(hydroxymethyl)-3-thiophen-2-ylpropanenitrile

2-(hydroxymethyl)-3-thiophen-2-ylpropanenitrile (PubChem CID 55163473) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-thiophen-2-ylpropanenitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-thiophen-2-ylpropanenitrile
PubChem CID55163473
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name2-(hydroxymethyl)-3-thiophen-2-ylpropanenitrile
SMILESN#CC(CO)Cc1cccs1
InChIInChI=1S/C8H9NOS/c9-5-7(6-10)4-8-2-1-3-11-8/h1-3,7,10H,4,6H2
InChIKeyVLGGRPUWGPUWSJ-UHFFFAOYSA-N
XLogP1.42
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Thiophen-2-yl)propan-1-ol
CID 13109866
4-(Thiophen-2-yl)oxane-4-carbonitrile
CID 62500696
rac-[(1R,2R)-2-(thiophen-2-yl)cyclopropyl]methanol
CID 67942345
4-(Thiophen-2-yl)butan-1-ol
CID 12623862
3-Methyl-5-(2-thienyl)pentanol
CID 23272364
2-Thiophenepentanol
CID 12197744
3-(2,6-Difluorophenyl)-5-hydroxy-2-thiophen-3-ylpentanenitrile
CID 118627132
3-Methyl-5-(3-methylthiophen-2-yl)pentan-1-ol
CID 163586542
(s)-2-Methyl-3-(2-thienyl)-1-propanol
CID 10909820
(2S)-2-methyl-3-(5-methylthiophen-2-yl)propan-1-ol
CID 15156702
(2S)-3-(5-ethylthiophen-2-yl)-2-methylpropan-1-ol
CID 15156703
(2S)-2-methyl-3-(5-propylthiophen-2-yl)propan-1-ol
CID 15156704

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-thiophen-2-ylpropanenitrile?
The IUPAC name of 2-(hydroxymethyl)-3-thiophen-2-ylpropanenitrile (CID 55163473) is 2-(hydroxymethyl)-3-thiophen-2-ylpropanenitrile.
What is the SMILES notation for 2-(hydroxymethyl)-3-thiophen-2-ylpropanenitrile?
The canonical SMILES for 2-(hydroxymethyl)-3-thiophen-2-ylpropanenitrile is N#CC(CO)Cc1cccs1.
What is the InChIKey of 2-(hydroxymethyl)-3-thiophen-2-ylpropanenitrile?
The InChIKey is VLGGRPUWGPUWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c9-5-7(6-10)4-8-2-1-3-11-8/h1-3,7,10H,4,6H2.
What are the key properties of 2-(hydroxymethyl)-3-thiophen-2-ylpropanenitrile?
2-(hydroxymethyl)-3-thiophen-2-ylpropanenitrile has a molecular weight of 167.23 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-thiophen-2-ylpropanenitrile is sourced from PubChem (CID 55163473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).