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

C11H13NO2S — CID 10867918

IUPAC[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanethiol
SMILESCOc1ccc(C2=NOC(CS)C2)cc1
InChIInChI=1S/C11H13NO2S/c1-13-9-4-2-8(3-5-9)11-6-10(7-15)14-12-11/h2-5,10,15H,6-7H2,1H3
InChIKeyNYXKUMCURCSMDL-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.12
Rot. Bonds3

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

[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanethiol (PubChem CID 10867918) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanethiol.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanethiol
PubChem CID10867918
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanethiol
SMILESCOc1ccc(C2=NOC(CS)C2)cc1
InChIInChI=1S/C11H13NO2S/c1-13-9-4-2-8(3-5-9)11-6-10(7-15)14-12-11/h2-5,10,15H,6-7H2,1H3
InChIKeyNYXKUMCURCSMDL-UHFFFAOYSA-N
XLogP2.12
TPSA30.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanethiol?
The IUPAC name of [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanethiol (CID 10867918) is [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanethiol.
What is the SMILES notation for [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanethiol?
The canonical SMILES for [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanethiol is COc1ccc(C2=NOC(CS)C2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanethiol?
The InChIKey is NYXKUMCURCSMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-13-9-4-2-8(3-5-9)11-6-10(7-15)14-12-11/h2-5,10,15H,6-7H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanethiol?
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanethiol has a molecular weight of 223.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanethiol is sourced from PubChem (CID 10867918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).