5-(4-tert-butylphenyl)-4-methyl-3H-1,3-oxazole-2-thione

C14H17NOS — CID 59755586

IUPAC5-(4-tert-butylphenyl)-4-methyl-3H-1,3-oxazole-2-thione
SMILESCc1[nH]c(=S)oc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H17NOS/c1-9-12(16-13(17)15-9)10-5-7-11(8-6-10)14(2,3)4/h5-8H,1-4H3,(H,15,17)
InChIKeyNSNQJHCCJSTUOT-UHFFFAOYSA-N
MW247.36 g/mol
LogP4.61
Rot. Bonds1

About 5-(4-tert-butylphenyl)-4-methyl-3H-1,3-oxazole-2-thione

5-(4-tert-butylphenyl)-4-methyl-3H-1,3-oxazole-2-thione (PubChem CID 59755586) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-methyl-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4-methyl-3H-1,3-oxazole-2-thione
PubChem CID59755586
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name5-(4-tert-butylphenyl)-4-methyl-3H-1,3-oxazole-2-thione
SMILESCc1[nH]c(=S)oc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H17NOS/c1-9-12(16-13(17)15-9)10-5-7-11(8-6-10)14(2,3)4/h5-8H,1-4H3,(H,15,17)
InChIKeyNSNQJHCCJSTUOT-UHFFFAOYSA-N
XLogP4.61
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 54.61
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-(4-tert-butylphenyl)-4-methyl-3H-1,3-oxazole-2-thione?
The IUPAC name of 5-(4-tert-butylphenyl)-4-methyl-3H-1,3-oxazole-2-thione (CID 59755586) is 5-(4-tert-butylphenyl)-4-methyl-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-4-methyl-3H-1,3-oxazole-2-thione?
The canonical SMILES for 5-(4-tert-butylphenyl)-4-methyl-3H-1,3-oxazole-2-thione is Cc1[nH]c(=S)oc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-4-methyl-3H-1,3-oxazole-2-thione?
The InChIKey is NSNQJHCCJSTUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-9-12(16-13(17)15-9)10-5-7-11(8-6-10)14(2,3)4/h5-8H,1-4H3,(H,15,17).
What are the key properties of 5-(4-tert-butylphenyl)-4-methyl-3H-1,3-oxazole-2-thione?
5-(4-tert-butylphenyl)-4-methyl-3H-1,3-oxazole-2-thione has a molecular weight of 247.36 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4-methyl-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 59755586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).