3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C7H6N2OS — CID 169483059

IUPAC3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#CC=Cc1nc(CO)cs1
InChIInChI=1S/C7H6N2OS/c8-3-1-2-7-9-6(4-10)5-11-7/h1-2,5,10H,4H2
InChIKeyLZNOGOLVVQGKBF-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.17
Rot. Bonds2

About 3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 169483059) has the molecular formula C7H6N2OS and a molecular weight of 166.21 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID169483059
Molecular FormulaC7H6N2OS
Molecular Weight166.21 g/mol
Exact Mass166.02
IUPAC Name3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#CC=Cc1nc(CO)cs1
InChIInChI=1S/C7H6N2OS/c8-3-1-2-7-9-6(4-10)5-11-7/h1-2,5,10H,4H2
InChIKeyLZNOGOLVVQGKBF-UHFFFAOYSA-N
XLogP1.17
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 169483059) is 3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC=Cc1nc(CO)cs1.
What is the InChIKey of 3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is LZNOGOLVVQGKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS/c8-3-1-2-7-9-6(4-10)5-11-7/h1-2,5,10H,4H2.
What are the key properties of 3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 166.21 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 169483059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).