4-(hydroxymethyl)-3-phenyl-2H-1,2-oxazole-5-thione

C10H9NO2S — CID 151650512

IUPAC4-(hydroxymethyl)-3-phenyl-2H-1,2-oxazole-5-thione
SMILESOCc1c(-c2ccccc2)[nH]oc1=S
InChIInChI=1S/C10H9NO2S/c12-6-8-9(11-13-10(8)14)7-4-2-1-3-5-7/h1-5,11-12H,6H2
InChIKeyNELULRJBYYFILB-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.50
Rot. Bonds2

About 4-(hydroxymethyl)-3-phenyl-2H-1,2-oxazole-5-thione

4-(hydroxymethyl)-3-phenyl-2H-1,2-oxazole-5-thione (PubChem CID 151650512) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-phenyl-2H-1,2-oxazole-5-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-phenyl-2H-1,2-oxazole-5-thione
PubChem CID151650512
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name4-(hydroxymethyl)-3-phenyl-2H-1,2-oxazole-5-thione
SMILESOCc1c(-c2ccccc2)[nH]oc1=S
InChIInChI=1S/C10H9NO2S/c12-6-8-9(11-13-10(8)14)7-4-2-1-3-5-7/h1-5,11-12H,6H2
InChIKeyNELULRJBYYFILB-UHFFFAOYSA-N
XLogP2.50
TPSA49.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(hydroxymethyl)-3-phenyl-2H-1,2-oxazole-5-thione?
The IUPAC name of 4-(hydroxymethyl)-3-phenyl-2H-1,2-oxazole-5-thione (CID 151650512) is 4-(hydroxymethyl)-3-phenyl-2H-1,2-oxazole-5-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-phenyl-2H-1,2-oxazole-5-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-phenyl-2H-1,2-oxazole-5-thione is OCc1c(-c2ccccc2)[nH]oc1=S.
What is the InChIKey of 4-(hydroxymethyl)-3-phenyl-2H-1,2-oxazole-5-thione?
The InChIKey is NELULRJBYYFILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c12-6-8-9(11-13-10(8)14)7-4-2-1-3-5-7/h1-5,11-12H,6H2.
What are the key properties of 4-(hydroxymethyl)-3-phenyl-2H-1,2-oxazole-5-thione?
4-(hydroxymethyl)-3-phenyl-2H-1,2-oxazole-5-thione has a molecular weight of 207.25 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-phenyl-2H-1,2-oxazole-5-thione is sourced from PubChem (CID 151650512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).