2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole

C16H15NOS — CID 4073218

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole
SMILESCc1ccc(C)c(CSc2nc3ccccc3o2)c1
InChIInChI=1S/C16H15NOS/c1-11-7-8-12(2)13(9-11)10-19-16-17-14-5-3-4-6-15(14)18-16/h3-9H,10H2,1-2H3
InChIKeyHQVGKISYTOEZAR-UHFFFAOYSA-N
MW269.37 g/mol
LogP4.74
Rot. Bonds3

About 2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole

2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole (PubChem CID 4073218) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole
PubChem CID4073218
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole
SMILESCc1ccc(C)c(CSc2nc3ccccc3o2)c1
InChIInChI=1S/C16H15NOS/c1-11-7-8-12(2)13(9-11)10-19-16-17-14-5-3-4-6-15(14)18-16/h3-9H,10H2,1-2H3
InChIKeyHQVGKISYTOEZAR-UHFFFAOYSA-N
XLogP4.74
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4299873
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2,5-dimethylphenyl)benzamide
CID 26909354
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile
CID 114483966
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethylphenyl)ethanamine
CID 64648005
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine
CID 64650155
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3-benzoxazole
CID 47008823
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide
CID 9471446
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
CID 54302392
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole
CID 851419
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 79583234
2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 105374675
2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
CID 899259

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole (CID 4073218) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole is Cc1ccc(C)c(CSc2nc3ccccc3o2)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole?
The InChIKey is HQVGKISYTOEZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-11-7-8-12(2)13(9-11)10-19-16-17-14-5-3-4-6-15(14)18-16/h3-9H,10H2,1-2H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole?
2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole has a molecular weight of 269.37 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 4073218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).