4-(chloromethyl)-1,3-thiazole;hydrochloride

C4H5Cl2NS — CID 2763289

IUPAC4-(chloromethyl)-1,3-thiazole;hydrochloride
SMILESCl.ClCc1cscn1
InChIInChI=1S/C4H4ClNS.ClH/c5-1-4-2-7-3-6-4;/h2-3H,1H2;1H
InChIKeyNVTBASMQHFMANH-UHFFFAOYSA-N
MW170.06 g/mol
LogP2.30
Rot. Bonds1

About 4-(chloromethyl)-1,3-thiazole;hydrochloride

4-(chloromethyl)-1,3-thiazole;hydrochloride (PubChem CID 2763289) has the molecular formula C4H5Cl2NS and a molecular weight of 170.06 g/mol. Its IUPAC name is 4-(chloromethyl)-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name4-(chloromethyl)-1,3-thiazole;hydrochloride
PubChem CID2763289
Molecular FormulaC4H5Cl2NS
Molecular Weight170.06 g/mol
Exact Mass168.95
IUPAC Name4-(chloromethyl)-1,3-thiazole;hydrochloride
SMILESCl.ClCc1cscn1
InChIInChI=1S/C4H4ClNS.ClH/c5-1-4-2-7-3-6-4;/h2-3H,1H2;1H
InChIKeyNVTBASMQHFMANH-UHFFFAOYSA-N
XLogP2.30
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.06
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(chloromethyl)-1,3-thiazole;hydrochloride?
The IUPAC name of 4-(chloromethyl)-1,3-thiazole;hydrochloride (CID 2763289) is 4-(chloromethyl)-1,3-thiazole;hydrochloride.
What is the SMILES notation for 4-(chloromethyl)-1,3-thiazole;hydrochloride?
The canonical SMILES for 4-(chloromethyl)-1,3-thiazole;hydrochloride is Cl.ClCc1cscn1.
What is the InChIKey of 4-(chloromethyl)-1,3-thiazole;hydrochloride?
The InChIKey is NVTBASMQHFMANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNS.ClH/c5-1-4-2-7-3-6-4;/h2-3H,1H2;1H.
What are the key properties of 4-(chloromethyl)-1,3-thiazole;hydrochloride?
4-(chloromethyl)-1,3-thiazole;hydrochloride has a molecular weight of 170.06 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1,3-thiazole;hydrochloride is sourced from PubChem (CID 2763289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).