2-[hydroxy(thiophen-3-yl)methyl]prop-2-enenitrile

C8H7NOS — CID 43186380

IUPAC2-[hydroxy(thiophen-3-yl)methyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1ccsc1
InChIInChI=1S/C8H7NOS/c1-6(4-9)8(10)7-2-3-11-5-7/h2-3,5,8,10H,1H2
InChIKeyHRNQQYWEQVFYPA-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.86
Rot. Bonds2

About 2-[hydroxy(thiophen-3-yl)methyl]prop-2-enenitrile

2-[hydroxy(thiophen-3-yl)methyl]prop-2-enenitrile (PubChem CID 43186380) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 2-[hydroxy(thiophen-3-yl)methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[hydroxy(thiophen-3-yl)methyl]prop-2-enenitrile
PubChem CID43186380
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name2-[hydroxy(thiophen-3-yl)methyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1ccsc1
InChIInChI=1S/C8H7NOS/c1-6(4-9)8(10)7-2-3-11-5-7/h2-3,5,8,10H,1H2
InChIKeyHRNQQYWEQVFYPA-UHFFFAOYSA-N
XLogP1.86
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(thiophen-3-yl)methyl]prop-2-enenitrile?
The IUPAC name of 2-[hydroxy(thiophen-3-yl)methyl]prop-2-enenitrile (CID 43186380) is 2-[hydroxy(thiophen-3-yl)methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[hydroxy(thiophen-3-yl)methyl]prop-2-enenitrile?
The canonical SMILES for 2-[hydroxy(thiophen-3-yl)methyl]prop-2-enenitrile is C=C(C#N)C(O)c1ccsc1.
What is the InChIKey of 2-[hydroxy(thiophen-3-yl)methyl]prop-2-enenitrile?
The InChIKey is HRNQQYWEQVFYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c1-6(4-9)8(10)7-2-3-11-5-7/h2-3,5,8,10H,1H2.
What are the key properties of 2-[hydroxy(thiophen-3-yl)methyl]prop-2-enenitrile?
2-[hydroxy(thiophen-3-yl)methyl]prop-2-enenitrile has a molecular weight of 165.22 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(thiophen-3-yl)methyl]prop-2-enenitrile is sourced from PubChem (CID 43186380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).