3-methyl-5-(prop-2-ynylsulfanylmethyl)-1,2-oxazole

C8H9NOS — CID 130636861

IUPAC3-methyl-5-(prop-2-ynylsulfanylmethyl)-1,2-oxazole
SMILESC#CCSCc1cc(C)no1
InChIInChI=1S/C8H9NOS/c1-3-4-11-6-8-5-7(2)9-10-8/h1,5H,4,6H2,2H3
InChIKeyWKZHDATWGPJAHO-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.85
Rot. Bonds3

About 3-methyl-5-(prop-2-ynylsulfanylmethyl)-1,2-oxazole

3-methyl-5-(prop-2-ynylsulfanylmethyl)-1,2-oxazole (PubChem CID 130636861) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 3-methyl-5-(prop-2-ynylsulfanylmethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-(prop-2-ynylsulfanylmethyl)-1,2-oxazole
PubChem CID130636861
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name3-methyl-5-(prop-2-ynylsulfanylmethyl)-1,2-oxazole
SMILESC#CCSCc1cc(C)no1
InChIInChI=1S/C8H9NOS/c1-3-4-11-6-8-5-7(2)9-10-8/h1,5H,4,6H2,2H3
InChIKeyWKZHDATWGPJAHO-UHFFFAOYSA-N
XLogP1.85
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-5-(prop-2-ynylsulfanylmethyl)-1,2-oxazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(prop-2-ynylsulfanylmethyl)-1,2-oxazole?
The IUPAC name of 3-methyl-5-(prop-2-ynylsulfanylmethyl)-1,2-oxazole (CID 130636861) is 3-methyl-5-(prop-2-ynylsulfanylmethyl)-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-(prop-2-ynylsulfanylmethyl)-1,2-oxazole?
The canonical SMILES for 3-methyl-5-(prop-2-ynylsulfanylmethyl)-1,2-oxazole is C#CCSCc1cc(C)no1.
What is the InChIKey of 3-methyl-5-(prop-2-ynylsulfanylmethyl)-1,2-oxazole?
The InChIKey is WKZHDATWGPJAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-3-4-11-6-8-5-7(2)9-10-8/h1,5H,4,6H2,2H3.
What are the key properties of 3-methyl-5-(prop-2-ynylsulfanylmethyl)-1,2-oxazole?
3-methyl-5-(prop-2-ynylsulfanylmethyl)-1,2-oxazole has a molecular weight of 167.23 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(prop-2-ynylsulfanylmethyl)-1,2-oxazole is sourced from PubChem (CID 130636861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).