4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole

C14H16ClNO2S — CID 84603511

IUPAC4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CSCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO2S/c1-10-14(11(2)18-16-10)9-19-8-7-17-13-5-3-12(15)4-6-13/h3-6H,7-9H2,1-2H3
InChIKeyJXIRNXZPTOTWIV-UHFFFAOYSA-N
MW297.81 g/mol
LogP4.26
Rot. Bonds6

About 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole

4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 84603511) has the molecular formula C14H16ClNO2S and a molecular weight of 297.81 g/mol. Its IUPAC name is 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID84603511
Molecular FormulaC14H16ClNO2S
Molecular Weight297.81 g/mol
Exact Mass297.06
IUPAC Name4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CSCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO2S/c1-10-14(11(2)18-16-10)9-19-8-7-17-13-5-3-12(15)4-6-13/h3-6H,7-9H2,1-2H3
InChIKeyJXIRNXZPTOTWIV-UHFFFAOYSA-N
XLogP4.26
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-4-[2-(4-nitrophenoxy)ethylsulfanylmethyl]-1,2-oxazole
CID 47084862
4-[3-(4-methoxyphenoxy)propylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 78812277
2-(4-chlorophenoxy)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylethanamine
CID 78790279
4-[2-(4-fluoro-3-methylphenoxy)ethyl]-3,5-dimethyl-1,2-oxazole
CID 142421331
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2409547
[2-[(4-chlorobenzoyl)amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 4785633
N-[5-[2-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 93242361
4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline
CID 79527782
4-(2,2-dimethylpropylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
CID 21060320
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 37034593
2-(4-bromophenoxy)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 78943613
4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409305

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole (CID 84603511) is 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CSCCOc1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is JXIRNXZPTOTWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2S/c1-10-14(11(2)18-16-10)9-19-8-7-17-13-5-3-12(15)4-6-13/h3-6H,7-9H2,1-2H3.
What are the key properties of 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 297.81 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 84603511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).