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

C5H3ClN2S — CID 131585666

IUPAC2-(chloromethyl)-1,3-thiazole-4-carbonitrile
SMILESN#Cc1csc(CCl)n1
InChIInChI=1S/C5H3ClN2S/c6-1-5-8-4(2-7)3-9-5/h3H,1H2
InChIKeyVOLPPSIJTTWWBY-UHFFFAOYSA-N
MW158.61 g/mol
LogP1.75
Rot. Bonds1

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

2-(chloromethyl)-1,3-thiazole-4-carbonitrile (PubChem CID 131585666) has the molecular formula C5H3ClN2S and a molecular weight of 158.61 g/mol. Its IUPAC name is 2-(chloromethyl)-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1,3-thiazole-4-carbonitrile
PubChem CID131585666
Molecular FormulaC5H3ClN2S
Molecular Weight158.61 g/mol
Exact Mass157.97
IUPAC Name2-(chloromethyl)-1,3-thiazole-4-carbonitrile
SMILESN#Cc1csc(CCl)n1
InChIInChI=1S/C5H3ClN2S/c6-1-5-8-4(2-7)3-9-5/h3H,1H2
InChIKeyVOLPPSIJTTWWBY-UHFFFAOYSA-N
XLogP1.75
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.61
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1,3-thiazole-4-carbonitrile (CID 131585666) is 2-(chloromethyl)-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1,3-thiazole-4-carbonitrile is N#Cc1csc(CCl)n1.
What is the InChIKey of 2-(chloromethyl)-1,3-thiazole-4-carbonitrile?
The InChIKey is VOLPPSIJTTWWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN2S/c6-1-5-8-4(2-7)3-9-5/h3H,1H2.
What are the key properties of 2-(chloromethyl)-1,3-thiazole-4-carbonitrile?
2-(chloromethyl)-1,3-thiazole-4-carbonitrile has a molecular weight of 158.61 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 131585666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).