4-(hydroxymethyl)-1,3-thiazole-2-carbonitrile

C5H4N2OS — CID 130056332

IUPAC4-(hydroxymethyl)-1,3-thiazole-2-carbonitrile
SMILESN#Cc1nc(CO)cs1
InChIInChI=1S/C5H4N2OS/c6-1-5-7-4(2-8)3-9-5/h3,8H,2H2
InChIKeyILRWGYQFJLHKAT-UHFFFAOYSA-N
MW140.17 g/mol
LogP0.51
Rot. Bonds1

About 4-(hydroxymethyl)-1,3-thiazole-2-carbonitrile

4-(hydroxymethyl)-1,3-thiazole-2-carbonitrile (PubChem CID 130056332) has the molecular formula C5H4N2OS and a molecular weight of 140.17 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1,3-thiazole-2-carbonitrile.

Molecular Properties

Compound Name4-(hydroxymethyl)-1,3-thiazole-2-carbonitrile
PubChem CID130056332
Molecular FormulaC5H4N2OS
Molecular Weight140.17 g/mol
Exact Mass140.00
IUPAC Name4-(hydroxymethyl)-1,3-thiazole-2-carbonitrile
SMILESN#Cc1nc(CO)cs1
InChIInChI=1S/C5H4N2OS/c6-1-5-7-4(2-8)3-9-5/h3,8H,2H2
InChIKeyILRWGYQFJLHKAT-UHFFFAOYSA-N
XLogP0.51
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.17
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1,3-thiazole-2-carbonitrile?
The IUPAC name of 4-(hydroxymethyl)-1,3-thiazole-2-carbonitrile (CID 130056332) is 4-(hydroxymethyl)-1,3-thiazole-2-carbonitrile.
What is the SMILES notation for 4-(hydroxymethyl)-1,3-thiazole-2-carbonitrile?
The canonical SMILES for 4-(hydroxymethyl)-1,3-thiazole-2-carbonitrile is N#Cc1nc(CO)cs1.
What is the InChIKey of 4-(hydroxymethyl)-1,3-thiazole-2-carbonitrile?
The InChIKey is ILRWGYQFJLHKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2OS/c6-1-5-7-4(2-8)3-9-5/h3,8H,2H2.
What are the key properties of 4-(hydroxymethyl)-1,3-thiazole-2-carbonitrile?
4-(hydroxymethyl)-1,3-thiazole-2-carbonitrile has a molecular weight of 140.17 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 130056332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).