2-(3-chloropropylsulfonyl)-1,3-thiazole

C6H8ClNO2S2 — CID 66125929

IUPAC2-(3-chloropropylsulfonyl)-1,3-thiazole
SMILESO=S(=O)(CCCCl)c1nccs1
InChIInChI=1S/C6H8ClNO2S2/c7-2-1-5-12(9,10)6-8-3-4-11-6/h3-4H,1-2,5H2
InChIKeyKYEKWMZKPJWYQW-UHFFFAOYSA-N
MW225.72 g/mol
LogP1.55
Rot. Bonds4

About 2-(3-chloropropylsulfonyl)-1,3-thiazole

2-(3-chloropropylsulfonyl)-1,3-thiazole (PubChem CID 66125929) has the molecular formula C6H8ClNO2S2 and a molecular weight of 225.72 g/mol. Its IUPAC name is 2-(3-chloropropylsulfonyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3-chloropropylsulfonyl)-1,3-thiazole
PubChem CID66125929
Molecular FormulaC6H8ClNO2S2
Molecular Weight225.72 g/mol
Exact Mass224.97
IUPAC Name2-(3-chloropropylsulfonyl)-1,3-thiazole
SMILESO=S(=O)(CCCCl)c1nccs1
InChIInChI=1S/C6H8ClNO2S2/c7-2-1-5-12(9,10)6-8-3-4-11-6/h3-4H,1-2,5H2
InChIKeyKYEKWMZKPJWYQW-UHFFFAOYSA-N
XLogP1.55
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 51.55
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 2-(3-chloropropylsulfonyl)-1,3-thiazole?
The IUPAC name of 2-(3-chloropropylsulfonyl)-1,3-thiazole (CID 66125929) is 2-(3-chloropropylsulfonyl)-1,3-thiazole.
What is the SMILES notation for 2-(3-chloropropylsulfonyl)-1,3-thiazole?
The canonical SMILES for 2-(3-chloropropylsulfonyl)-1,3-thiazole is O=S(=O)(CCCCl)c1nccs1.
What is the InChIKey of 2-(3-chloropropylsulfonyl)-1,3-thiazole?
The InChIKey is KYEKWMZKPJWYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO2S2/c7-2-1-5-12(9,10)6-8-3-4-11-6/h3-4H,1-2,5H2.
What are the key properties of 2-(3-chloropropylsulfonyl)-1,3-thiazole?
2-(3-chloropropylsulfonyl)-1,3-thiazole has a molecular weight of 225.72 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropylsulfonyl)-1,3-thiazole is sourced from PubChem (CID 66125929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).