2-(chloromethyl)-5-(1-methylsulfonylethyl)-1,3-oxazole

C7H10ClNO3S — CID 104522592

IUPAC2-(chloromethyl)-5-(1-methylsulfonylethyl)-1,3-oxazole
SMILESCC(c1cnc(CCl)o1)S(C)(=O)=O
InChIInChI=1S/C7H10ClNO3S/c1-5(13(2,10)11)6-4-9-7(3-8)12-6/h4-5H,3H2,1-2H3
InChIKeyDNAPGKXCKRHPHE-UHFFFAOYSA-N
MW223.68 g/mol
LogP1.52
Rot. Bonds3

About 2-(chloromethyl)-5-(1-methylsulfonylethyl)-1,3-oxazole

2-(chloromethyl)-5-(1-methylsulfonylethyl)-1,3-oxazole (PubChem CID 104522592) has the molecular formula C7H10ClNO3S and a molecular weight of 223.68 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(1-methylsulfonylethyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(1-methylsulfonylethyl)-1,3-oxazole
PubChem CID104522592
Molecular FormulaC7H10ClNO3S
Molecular Weight223.68 g/mol
Exact Mass223.01
IUPAC Name2-(chloromethyl)-5-(1-methylsulfonylethyl)-1,3-oxazole
SMILESCC(c1cnc(CCl)o1)S(C)(=O)=O
InChIInChI=1S/C7H10ClNO3S/c1-5(13(2,10)11)6-4-9-7(3-8)12-6/h4-5H,3H2,1-2H3
InChIKeyDNAPGKXCKRHPHE-UHFFFAOYSA-N
XLogP1.52
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.68
LogP ≤ 51.52
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-(chloromethyl)-5-(1-methylsulfonylethyl)-1,3-oxazole?
The IUPAC name of 2-(chloromethyl)-5-(1-methylsulfonylethyl)-1,3-oxazole (CID 104522592) is 2-(chloromethyl)-5-(1-methylsulfonylethyl)-1,3-oxazole.
What is the SMILES notation for 2-(chloromethyl)-5-(1-methylsulfonylethyl)-1,3-oxazole?
The canonical SMILES for 2-(chloromethyl)-5-(1-methylsulfonylethyl)-1,3-oxazole is CC(c1cnc(CCl)o1)S(C)(=O)=O.
What is the InChIKey of 2-(chloromethyl)-5-(1-methylsulfonylethyl)-1,3-oxazole?
The InChIKey is DNAPGKXCKRHPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO3S/c1-5(13(2,10)11)6-4-9-7(3-8)12-6/h4-5H,3H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-(1-methylsulfonylethyl)-1,3-oxazole?
2-(chloromethyl)-5-(1-methylsulfonylethyl)-1,3-oxazole has a molecular weight of 223.68 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(1-methylsulfonylethyl)-1,3-oxazole is sourced from PubChem (CID 104522592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).