2-(1-chloroethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole

C12H12ClNO3S — CID 43326970

IUPAC2-(1-chloroethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCC(Cl)c1ncc(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C12H12ClNO3S/c1-8(13)12-14-7-11(17-12)9-3-5-10(6-4-9)18(2,15)16/h3-8H,1-2H3
InChIKeyRJZGFHRAKSJISJ-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.04
Rot. Bonds3

About 2-(1-chloroethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole

2-(1-chloroethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole (PubChem CID 43326970) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole
PubChem CID43326970
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name2-(1-chloroethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCC(Cl)c1ncc(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C12H12ClNO3S/c1-8(13)12-14-7-11(17-12)9-3-5-10(6-4-9)18(2,15)16/h3-8H,1-2H3
InChIKeyRJZGFHRAKSJISJ-UHFFFAOYSA-N
XLogP3.04
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.04
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

2-[(1R)-1-chloroethyl]-5-(4-chlorophenyl)-1,3-oxazole
CID 93258003
2-[1-(4-methylsulfonylphenoxy)ethyl]-5-phenyl-1,3-oxazole
CID 56792556
5-(4-butan-2-ylphenyl)-2-(1-chloroethyl)-1,3-oxazole
CID 102537709
5-(4-butylphenyl)-2-(1-chloroethyl)-1,3-oxazole
CID 102537710
2-(1-chloroethyl)-5-(3-chloro-4-fluorophenyl)-1,3-oxazole
CID 43144224
N-[2-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]ethyl]cyclopropanamine
CID 65182106
2-(1-chloroethyl)-5-(2,6-dichlorophenyl)-1,3-oxazole
CID 65180218
1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65181487
(3R)-3-[3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoylamino]-N-propan-2-ylbutanamide
CID 97318101
5-(2-bromofuran-3-yl)-2-(1-chloroethyl)-1,3-oxazole
CID 106856290
2-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 57371463
2-(1-chloroethyl)-5-(2,6-dimethoxyphenyl)-1,3-oxazole
CID 65179410

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole?
The IUPAC name of 2-(1-chloroethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole (CID 43326970) is 2-(1-chloroethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole is CC(Cl)c1ncc(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of 2-(1-chloroethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole?
The InChIKey is RJZGFHRAKSJISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c1-8(13)12-14-7-11(17-12)9-3-5-10(6-4-9)18(2,15)16/h3-8H,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole?
2-(1-chloroethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole has a molecular weight of 285.75 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole is sourced from PubChem (CID 43326970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).