3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]-1,3-benzoxazole-2-thione

C20H23NO2S — CID 58763817

IUPAC3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]-1,3-benzoxazole-2-thione
SMILESCC(C)c1cc(Cn2c(=S)oc3ccccc32)cc(C(C)C)c1O
InChIInChI=1S/C20H23NO2S/c1-12(2)15-9-14(10-16(13(3)4)19(15)22)11-21-17-7-5-6-8-18(17)23-20(21)24/h5-10,12-13,22H,11H2,1-4H3
InChIKeyANVRIUUKRIXGPV-UHFFFAOYSA-N
MW341.48 g/mol
LogP5.96
Rot. Bonds4

About 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]-1,3-benzoxazole-2-thione

3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]-1,3-benzoxazole-2-thione (PubChem CID 58763817) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]-1,3-benzoxazole-2-thione
PubChem CID58763817
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]-1,3-benzoxazole-2-thione
SMILESCC(C)c1cc(Cn2c(=S)oc3ccccc32)cc(C(C)C)c1O
InChIInChI=1S/C20H23NO2S/c1-12(2)15-9-14(10-16(13(3)4)19(15)22)11-21-17-7-5-6-8-18(17)23-20(21)24/h5-10,12-13,22H,11H2,1-4H3
InChIKeyANVRIUUKRIXGPV-UHFFFAOYSA-N
XLogP5.96
TPSA38.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.48
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]-1,3-benzoxazole-2-thione?
The IUPAC name of 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]-1,3-benzoxazole-2-thione (CID 58763817) is 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]-1,3-benzoxazole-2-thione?
The canonical SMILES for 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]-1,3-benzoxazole-2-thione is CC(C)c1cc(Cn2c(=S)oc3ccccc32)cc(C(C)C)c1O.
What is the InChIKey of 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]-1,3-benzoxazole-2-thione?
The InChIKey is ANVRIUUKRIXGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-12(2)15-9-14(10-16(13(3)4)19(15)22)11-21-17-7-5-6-8-18(17)23-20(21)24/h5-10,12-13,22H,11H2,1-4H3.
What are the key properties of 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]-1,3-benzoxazole-2-thione?
3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]-1,3-benzoxazole-2-thione has a molecular weight of 341.48 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]-1,3-benzoxazole-2-thione is sourced from PubChem (CID 58763817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).