2-(chloromethyl)-1,2-thiazol-5-one

C4H4ClNOS — CID 70266497

IUPAC2-(chloromethyl)-1,2-thiazol-5-one
SMILESO=c1ccn(CCl)s1
InChIInChI=1S/C4H4ClNOS/c5-3-6-2-1-4(7)8-6/h1-2H,3H2
InChIKeyFSDFMMNAMNMFQT-UHFFFAOYSA-N
MW149.60 g/mol
LogP1.11
Rot. Bonds1

About 2-(chloromethyl)-1,2-thiazol-5-one

2-(chloromethyl)-1,2-thiazol-5-one (PubChem CID 70266497) has the molecular formula C4H4ClNOS and a molecular weight of 149.60 g/mol. Its IUPAC name is 2-(chloromethyl)-1,2-thiazol-5-one.

Molecular Properties

Compound Name2-(chloromethyl)-1,2-thiazol-5-one
PubChem CID70266497
Molecular FormulaC4H4ClNOS
Molecular Weight149.60 g/mol
Exact Mass148.97
IUPAC Name2-(chloromethyl)-1,2-thiazol-5-one
SMILESO=c1ccn(CCl)s1
InChIInChI=1S/C4H4ClNOS/c5-3-6-2-1-4(7)8-6/h1-2H,3H2
InChIKeyFSDFMMNAMNMFQT-UHFFFAOYSA-N
XLogP1.11
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.60
LogP ≤ 51.11
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)-1,2-thiazol-5-one?
The IUPAC name of 2-(chloromethyl)-1,2-thiazol-5-one (CID 70266497) is 2-(chloromethyl)-1,2-thiazol-5-one.
What is the SMILES notation for 2-(chloromethyl)-1,2-thiazol-5-one?
The canonical SMILES for 2-(chloromethyl)-1,2-thiazol-5-one is O=c1ccn(CCl)s1.
What is the InChIKey of 2-(chloromethyl)-1,2-thiazol-5-one?
The InChIKey is FSDFMMNAMNMFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNOS/c5-3-6-2-1-4(7)8-6/h1-2H,3H2.
What are the key properties of 2-(chloromethyl)-1,2-thiazol-5-one?
2-(chloromethyl)-1,2-thiazol-5-one has a molecular weight of 149.60 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1,2-thiazol-5-one is sourced from PubChem (CID 70266497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).