3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile

C8H9NOS — CID 89129031

IUPAC3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile
SMILESN#CCCc1ccsc1CO
InChIInChI=1S/C8H9NOS/c9-4-1-2-7-3-5-11-8(7)6-10/h3,5,10H,1-2,6H2
InChIKeyXXPJOHTUQYZYLN-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.70
Rot. Bonds3

About 3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile

3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile (PubChem CID 89129031) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile
PubChem CID89129031
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile
SMILESN#CCCc1ccsc1CO
InChIInChI=1S/C8H9NOS/c9-4-1-2-7-3-5-11-8(7)6-10/h3,5,10H,1-2,6H2
InChIKeyXXPJOHTUQYZYLN-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile?
The IUPAC name of 3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile (CID 89129031) is 3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile.
What is the SMILES notation for 3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile?
The canonical SMILES for 3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile is N#CCCc1ccsc1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile?
The InChIKey is XXPJOHTUQYZYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c9-4-1-2-7-3-5-11-8(7)6-10/h3,5,10H,1-2,6H2.
What are the key properties of 3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile?
3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile has a molecular weight of 167.23 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile is sourced from PubChem (CID 89129031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).