[5-(4-phenylmethoxyphenyl)-1,2-oxazol-3-yl]methanethiol

C17H15NO2S — CID 165479755

IUPAC[5-(4-phenylmethoxyphenyl)-1,2-oxazol-3-yl]methanethiol
SMILESSCc1cc(-c2ccc(OCc3ccccc3)cc2)on1
InChIInChI=1S/C17H15NO2S/c21-12-15-10-17(20-18-15)14-6-8-16(9-7-14)19-11-13-4-2-1-3-5-13/h1-10,21H,11-12H2
InChIKeyIRFXHNJPPKUPDK-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.35
Rot. Bonds5

About [5-(4-phenylmethoxyphenyl)-1,2-oxazol-3-yl]methanethiol

[5-(4-phenylmethoxyphenyl)-1,2-oxazol-3-yl]methanethiol (PubChem CID 165479755) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is [5-(4-phenylmethoxyphenyl)-1,2-oxazol-3-yl]methanethiol.

Molecular Properties

Compound Name[5-(4-phenylmethoxyphenyl)-1,2-oxazol-3-yl]methanethiol
PubChem CID165479755
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name[5-(4-phenylmethoxyphenyl)-1,2-oxazol-3-yl]methanethiol
SMILESSCc1cc(-c2ccc(OCc3ccccc3)cc2)on1
InChIInChI=1S/C17H15NO2S/c21-12-15-10-17(20-18-15)14-6-8-16(9-7-14)19-11-13-4-2-1-3-5-13/h1-10,21H,11-12H2
InChIKeyIRFXHNJPPKUPDK-UHFFFAOYSA-N
XLogP4.35
TPSA35.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-5-(5-phenylmethoxy-3-pyridinyl)-1,2-oxazole
CID 71514247
4-(chloromethyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazole
CID 43322647
4-(4-phenylmethoxyphenyl)-2,5-dihydro-1H-imidazole
CID 57130327
[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 23008072
3-[3-[[4-(phenoxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 59255496
5-[4-(2-phenylethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 54846814
(4-phenylmethoxyphenyl) hypobromite
CID 151898979
5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 54846850
(2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid
CID 139676223
3-[[4-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
CID 164610225
N,2,2-trimethyl-N-[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]propanamide
CID 112827996
methyl-tris(4-phenylmethoxyphenyl)silane
CID 90283739

Frequently Asked Questions

What is the IUPAC name of [5-(4-phenylmethoxyphenyl)-1,2-oxazol-3-yl]methanethiol?
The IUPAC name of [5-(4-phenylmethoxyphenyl)-1,2-oxazol-3-yl]methanethiol (CID 165479755) is [5-(4-phenylmethoxyphenyl)-1,2-oxazol-3-yl]methanethiol.
What is the SMILES notation for [5-(4-phenylmethoxyphenyl)-1,2-oxazol-3-yl]methanethiol?
The canonical SMILES for [5-(4-phenylmethoxyphenyl)-1,2-oxazol-3-yl]methanethiol is SCc1cc(-c2ccc(OCc3ccccc3)cc2)on1.
What is the InChIKey of [5-(4-phenylmethoxyphenyl)-1,2-oxazol-3-yl]methanethiol?
The InChIKey is IRFXHNJPPKUPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c21-12-15-10-17(20-18-15)14-6-8-16(9-7-14)19-11-13-4-2-1-3-5-13/h1-10,21H,11-12H2.
What are the key properties of [5-(4-phenylmethoxyphenyl)-1,2-oxazol-3-yl]methanethiol?
[5-(4-phenylmethoxyphenyl)-1,2-oxazol-3-yl]methanethiol has a molecular weight of 297.38 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-phenylmethoxyphenyl)-1,2-oxazol-3-yl]methanethiol is sourced from PubChem (CID 165479755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).