5-methyl-4-phenyl-3H-1,3-oxazole-2-thione

C10H9NOS — CID 59755588

IUPAC5-methyl-4-phenyl-3H-1,3-oxazole-2-thione
SMILESCc1oc(=S)[nH]c1-c1ccccc1
InChIInChI=1S/C10H9NOS/c1-7-9(11-10(13)12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)
InChIKeyQWOBMDOUISSLQH-UHFFFAOYSA-N
MW191.25 g/mol
LogP3.31
Rot. Bonds1

About 5-methyl-4-phenyl-3H-1,3-oxazole-2-thione

5-methyl-4-phenyl-3H-1,3-oxazole-2-thione (PubChem CID 59755588) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is 5-methyl-4-phenyl-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name5-methyl-4-phenyl-3H-1,3-oxazole-2-thione
PubChem CID59755588
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name5-methyl-4-phenyl-3H-1,3-oxazole-2-thione
SMILESCc1oc(=S)[nH]c1-c1ccccc1
InChIInChI=1S/C10H9NOS/c1-7-9(11-10(13)12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)
InChIKeyQWOBMDOUISSLQH-UHFFFAOYSA-N
XLogP3.31
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-phenyl-3H-1,3-oxazole-2-thione?
The IUPAC name of 5-methyl-4-phenyl-3H-1,3-oxazole-2-thione (CID 59755588) is 5-methyl-4-phenyl-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 5-methyl-4-phenyl-3H-1,3-oxazole-2-thione?
The canonical SMILES for 5-methyl-4-phenyl-3H-1,3-oxazole-2-thione is Cc1oc(=S)[nH]c1-c1ccccc1.
What is the InChIKey of 5-methyl-4-phenyl-3H-1,3-oxazole-2-thione?
The InChIKey is QWOBMDOUISSLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-7-9(11-10(13)12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13).
What are the key properties of 5-methyl-4-phenyl-3H-1,3-oxazole-2-thione?
5-methyl-4-phenyl-3H-1,3-oxazole-2-thione has a molecular weight of 191.25 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-phenyl-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 59755588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).