4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole

C9H8ClNOS — CID 5076491

IUPAC4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole
SMILESCc1oc(-c2cccs2)nc1CCl
InChIInChI=1S/C9H8ClNOS/c1-6-7(5-10)11-9(12-6)8-3-2-4-13-8/h2-4H,5H2,1H3
InChIKeyPLUQESCJPNWDFO-UHFFFAOYSA-N
MW213.69 g/mol
LogP3.45
Rot. Bonds2

About 4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole

4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole (PubChem CID 5076491) has the molecular formula C9H8ClNOS and a molecular weight of 213.69 g/mol. Its IUPAC name is 4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole
PubChem CID5076491
Molecular FormulaC9H8ClNOS
Molecular Weight213.69 g/mol
Exact Mass213.00
IUPAC Name4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole
SMILESCc1oc(-c2cccs2)nc1CCl
InChIInChI=1S/C9H8ClNOS/c1-6-7(5-10)11-9(12-6)8-3-2-4-13-8/h2-4H,5H2,1H3
InChIKeyPLUQESCJPNWDFO-UHFFFAOYSA-N
XLogP3.45
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 23352157
4-ethyl-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole;4-ethyl-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 158381591
5-methyl-4-[(2-methylphenoxy)methyl]-2-thiophen-2-yl-1,3-oxazole
CID 55511571
2-[methyl-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]ethanol
CID 60712307
3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propan-1-ol
CID 66128721
(2S,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butan-2-ol
CID 96535838
2,3-dimethyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline
CID 78833688
(2R,6S)-2,6-dimethyl-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]morpholine
CID 26384790
N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]cyclohexanamine
CID 26318795
N-(4-chlorophenyl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 31780131
N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 75502429
2,5-dimethyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline
CID 78833686

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole (CID 5076491) is 4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole is Cc1oc(-c2cccs2)nc1CCl.
What is the InChIKey of 4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is PLUQESCJPNWDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNOS/c1-6-7(5-10)11-9(12-6)8-3-2-4-13-8/h2-4H,5H2,1H3.
What are the key properties of 4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole?
4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 213.69 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 5076491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).