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

C6H8ClNO2S2 — CID 54595420

IUPAC4-(chloromethyl)-2-(methylsulfonylmethyl)-1,3-thiazole
SMILESCS(=O)(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C6H8ClNO2S2/c1-12(9,10)4-6-8-5(2-7)3-11-6/h3H,2,4H2,1H3
InChIKeyYXPPCSCZLURCBR-UHFFFAOYSA-N
MW225.72 g/mol
LogP1.43
Rot. Bonds3

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

4-(chloromethyl)-2-(methylsulfonylmethyl)-1,3-thiazole (PubChem CID 54595420) has the molecular formula C6H8ClNO2S2 and a molecular weight of 225.72 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(methylsulfonylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(methylsulfonylmethyl)-1,3-thiazole
PubChem CID54595420
Molecular FormulaC6H8ClNO2S2
Molecular Weight225.72 g/mol
Exact Mass224.97
IUPAC Name4-(chloromethyl)-2-(methylsulfonylmethyl)-1,3-thiazole
SMILESCS(=O)(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C6H8ClNO2S2/c1-12(9,10)4-6-8-5(2-7)3-11-6/h3H,2,4H2,1H3
InChIKeyYXPPCSCZLURCBR-UHFFFAOYSA-N
XLogP1.43
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-(methylsulfonylmethyl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(methylsulfonylmethyl)-1,3-thiazole (CID 54595420) is 4-(chloromethyl)-2-(methylsulfonylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(methylsulfonylmethyl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(methylsulfonylmethyl)-1,3-thiazole is CS(=O)(=O)Cc1nc(CCl)cs1.
What is the InChIKey of 4-(chloromethyl)-2-(methylsulfonylmethyl)-1,3-thiazole?
The InChIKey is YXPPCSCZLURCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO2S2/c1-12(9,10)4-6-8-5(2-7)3-11-6/h3H,2,4H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(methylsulfonylmethyl)-1,3-thiazole?
4-(chloromethyl)-2-(methylsulfonylmethyl)-1,3-thiazole has a molecular weight of 225.72 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(methylsulfonylmethyl)-1,3-thiazole is sourced from PubChem (CID 54595420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).