[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol

C10H10N2O2S — CID 30028427

IUPAC[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol
SMILESCOc1ccc(-c2noc(CS)n2)cc1
InChIInChI=1S/C10H10N2O2S/c1-13-8-4-2-7(3-5-8)10-11-9(6-15)14-12-10/h2-5,15H,6H2,1H3
InChIKeyDJSZUKHHQJWKTO-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.17
Rot. Bonds3

About [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol (PubChem CID 30028427) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol
PubChem CID30028427
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol
SMILESCOc1ccc(-c2noc(CS)n2)cc1
InChIInChI=1S/C10H10N2O2S/c1-13-8-4-2-7(3-5-8)10-11-9(6-15)14-12-10/h2-5,15H,6H2,1H3
InChIKeyDJSZUKHHQJWKTO-UHFFFAOYSA-N
XLogP2.17
TPSA48.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium
CID 6957276
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073319
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 888655
3-(4-methoxyphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895154
5-[(4-fluorophenoxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 2227874
3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 6459156
1-cyclopropyl-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63345772
ethyl 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474663
N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 60837895
5-(cyclohexylmethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 888719
N-ethyl-1-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63348588
1-cyclopropyl-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 63344667

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol?
The IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol (CID 30028427) is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol.
What is the SMILES notation for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol?
The canonical SMILES for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol is COc1ccc(-c2noc(CS)n2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol?
The InChIKey is DJSZUKHHQJWKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-13-8-4-2-7(3-5-8)10-11-9(6-15)14-12-10/h2-5,15H,6H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol?
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol has a molecular weight of 222.27 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol is sourced from PubChem (CID 30028427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).