2-(chloromethyl)-3-oxido-1,3-thiazol-3-ium

C4H4ClNOS — CID 23451920

IUPAC2-(chloromethyl)-3-oxido-1,3-thiazol-3-ium
SMILES[O-][n+]1ccsc1CCl
InChIInChI=1S/C4H4ClNOS/c5-3-4-6(7)1-2-8-4/h1-2H,3H2
InChIKeyXMEYKCKTWFIDKS-UHFFFAOYSA-N
MW149.60 g/mol
LogP1.12
Rot. Bonds1

About 2-(chloromethyl)-3-oxido-1,3-thiazol-3-ium

2-(chloromethyl)-3-oxido-1,3-thiazol-3-ium (PubChem CID 23451920) has the molecular formula C4H4ClNOS and a molecular weight of 149.60 g/mol. Its IUPAC name is 2-(chloromethyl)-3-oxido-1,3-thiazol-3-ium.

Molecular Properties

Compound Name2-(chloromethyl)-3-oxido-1,3-thiazol-3-ium
PubChem CID23451920
Molecular FormulaC4H4ClNOS
Molecular Weight149.60 g/mol
Exact Mass148.97
IUPAC Name2-(chloromethyl)-3-oxido-1,3-thiazol-3-ium
SMILES[O-][n+]1ccsc1CCl
InChIInChI=1S/C4H4ClNOS/c5-3-4-6(7)1-2-8-4/h1-2H,3H2
InChIKeyXMEYKCKTWFIDKS-UHFFFAOYSA-N
XLogP1.12
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.60
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-oxido-1,3-thiazol-3-ium?
The IUPAC name of 2-(chloromethyl)-3-oxido-1,3-thiazol-3-ium (CID 23451920) is 2-(chloromethyl)-3-oxido-1,3-thiazol-3-ium.
What is the SMILES notation for 2-(chloromethyl)-3-oxido-1,3-thiazol-3-ium?
The canonical SMILES for 2-(chloromethyl)-3-oxido-1,3-thiazol-3-ium is [O-][n+]1ccsc1CCl.
What is the InChIKey of 2-(chloromethyl)-3-oxido-1,3-thiazol-3-ium?
The InChIKey is XMEYKCKTWFIDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNOS/c5-3-4-6(7)1-2-8-4/h1-2H,3H2.
What are the key properties of 2-(chloromethyl)-3-oxido-1,3-thiazol-3-ium?
2-(chloromethyl)-3-oxido-1,3-thiazol-3-ium has a molecular weight of 149.60 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-oxido-1,3-thiazol-3-ium is sourced from PubChem (CID 23451920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).