[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phosphonic acid, (4,5-dihydro-3-(4-methoxyphenyl)-5-isoxazolyl)-
CID 3079438
N-[1-(4-methoxyphenyl)ethylidene]hydroxylamine
CID 5397262
1-(2-Methoxyphenyl)ethan-1-one oxime
CID 9601268
(5R)-5-benzyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 26433643
(5R)-5-benzyl-3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71561710
5-benzyl-3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazole
CID 59544955
1-(4-Methoxyphenyl)ethanone oxime
CID 5355943
N-[4-(4-methoxyphenyl)butan-2-ylidene]hydroxylamine
CID 11229314
(E)-N-[(3Z)-4-(4-Ethoxyphenyl)but-3-EN-2-ylidene]hydroxylamine
CID 5340604
(5R)-3-(4-methoxyphenyl)-5-(2-phenylethyl)-4,5-dihydro-1,2-oxazole
CID 71561837
(5R)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71562094
(5R)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562096

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).