4-(chloromethyl)-1,3-thiazole-5-sulfonyl chloride

C4H3Cl2NO2S2 — CID 125426428

IUPAC4-(chloromethyl)-1,3-thiazole-5-sulfonyl chloride
SMILESO=S(=O)(Cl)c1scnc1CCl
InChIInChI=1S/C4H3Cl2NO2S2/c5-1-3-4(10-2-7-3)11(6,8)9/h2H,1H2
InChIKeyWTBRPUFEWMVKDK-UHFFFAOYSA-N
MW232.11 g/mol
LogP1.81
Rot. Bonds2

About 4-(chloromethyl)-1,3-thiazole-5-sulfonyl chloride

4-(chloromethyl)-1,3-thiazole-5-sulfonyl chloride (PubChem CID 125426428) has the molecular formula C4H3Cl2NO2S2 and a molecular weight of 232.11 g/mol. Its IUPAC name is 4-(chloromethyl)-1,3-thiazole-5-sulfonyl chloride.

Molecular Properties

Compound Name4-(chloromethyl)-1,3-thiazole-5-sulfonyl chloride
PubChem CID125426428
Molecular FormulaC4H3Cl2NO2S2
Molecular Weight232.11 g/mol
Exact Mass230.90
IUPAC Name4-(chloromethyl)-1,3-thiazole-5-sulfonyl chloride
SMILESO=S(=O)(Cl)c1scnc1CCl
InChIInChI=1S/C4H3Cl2NO2S2/c5-1-3-4(10-2-7-3)11(6,8)9/h2H,1H2
InChIKeyWTBRPUFEWMVKDK-UHFFFAOYSA-N
XLogP1.81
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-chlorosulfonyl-1,3-thiazole-4-carboxylate
CID 15077125
5-bromo-1,3-thiazole-4-sulfonyl chloride
CID 171935547
4-(ethylsulfonylmethyl)-1,3-thiazol-5-amine
CID 117214317
4-(chloromethyl)-[1,3]thiazolo[4,5-c]pyridine
CID 119083740
3-ethylthiophene-2-sulfonyl chloride
CID 55280410
5-(benzenesulfonyl)-1,3-thiazole-4-carbaldehyde
CID 86652201
4-methyl-1,2-thiazole-5-sulfonyl chloride
CID 55280157
1,3-thiazole-2-sulfonyl chloride;hydrochloride
CID 129319662
(4-methyl-1,3-thiazol-5-yl)methanesulfonamide
CID 112639898
7-(chloromethyl)-1,3-benzothiazole
CID 14096730
3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propane-1-sulfonamide
CID 63836299
5-[[(2S)-2-hydroxypropyl]sulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 107216109

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1,3-thiazole-5-sulfonyl chloride?
The IUPAC name of 4-(chloromethyl)-1,3-thiazole-5-sulfonyl chloride (CID 125426428) is 4-(chloromethyl)-1,3-thiazole-5-sulfonyl chloride.
What is the SMILES notation for 4-(chloromethyl)-1,3-thiazole-5-sulfonyl chloride?
The canonical SMILES for 4-(chloromethyl)-1,3-thiazole-5-sulfonyl chloride is O=S(=O)(Cl)c1scnc1CCl.
What is the InChIKey of 4-(chloromethyl)-1,3-thiazole-5-sulfonyl chloride?
The InChIKey is WTBRPUFEWMVKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl2NO2S2/c5-1-3-4(10-2-7-3)11(6,8)9/h2H,1H2.
What are the key properties of 4-(chloromethyl)-1,3-thiazole-5-sulfonyl chloride?
4-(chloromethyl)-1,3-thiazole-5-sulfonyl chloride has a molecular weight of 232.11 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1,3-thiazole-5-sulfonyl chloride is sourced from PubChem (CID 125426428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).