2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-5-(trifluoromethyl)benzenethiol

C13H9ClF3NOS — CID 173171715

IUPAC2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-5-(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1ccc(C=Cc2nc(CCl)co2)c(S)c1
InChIInChI=1S/C13H9ClF3NOS/c14-6-10-7-19-12(18-10)4-2-8-1-3-9(5-11(8)20)13(15,16)17/h1-5,7,20H,6H2
InChIKeyVFCHOPOUWQZABX-UHFFFAOYSA-N
MW319.74 g/mol
LogP4.89
Rot. Bonds3

About 2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-5-(trifluoromethyl)benzenethiol

2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-5-(trifluoromethyl)benzenethiol (PubChem CID 173171715) has the molecular formula C13H9ClF3NOS and a molecular weight of 319.74 g/mol. Its IUPAC name is 2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-5-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-5-(trifluoromethyl)benzenethiol
PubChem CID173171715
Molecular FormulaC13H9ClF3NOS
Molecular Weight319.74 g/mol
Exact Mass319.00
IUPAC Name2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-5-(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1ccc(C=Cc2nc(CCl)co2)c(S)c1
InChIInChI=1S/C13H9ClF3NOS/c14-6-10-7-19-12(18-10)4-2-8-1-3-9(5-11(8)20)13(15,16)17/h1-5,7,20H,6H2
InChIKeyVFCHOPOUWQZABX-UHFFFAOYSA-N
XLogP4.89
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methanol
CID 68939513
4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid
CID 155093397
[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride
CID 155093369
[2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine
CID 174448574
methyl 4-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoate
CID 175065509
4-(chloromethyl)-2-[(E)-2-[4-(chloromethyl)phenyl]ethenyl]-1,3-oxazole
CID 69070505
4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
CID 18453538
[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate
CID 12992848
2-chloro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
CID 156768717
4-fluoro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
CID 156768720
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole
CID 155093363
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 155093404

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-5-(trifluoromethyl)benzenethiol?
The IUPAC name of 2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-5-(trifluoromethyl)benzenethiol (CID 173171715) is 2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-5-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-5-(trifluoromethyl)benzenethiol?
The canonical SMILES for 2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-5-(trifluoromethyl)benzenethiol is FC(F)(F)c1ccc(C=Cc2nc(CCl)co2)c(S)c1.
What is the InChIKey of 2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-5-(trifluoromethyl)benzenethiol?
The InChIKey is VFCHOPOUWQZABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NOS/c14-6-10-7-19-12(18-10)4-2-8-1-3-9(5-11(8)20)13(15,16)17/h1-5,7,20H,6H2.
What are the key properties of 2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-5-(trifluoromethyl)benzenethiol?
2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-5-(trifluoromethyl)benzenethiol has a molecular weight of 319.74 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-5-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 173171715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).