2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole

C15H13NOS — CID 4299873

IUPAC2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole
SMILESCc1cccc(CSc2nc3ccccc3o2)c1
InChIInChI=1S/C15H13NOS/c1-11-5-4-6-12(9-11)10-18-15-16-13-7-2-3-8-14(13)17-15/h2-9H,10H2,1H3
InChIKeyGCADXFLAUMTVGK-UHFFFAOYSA-N
MW255.34 g/mol
LogP4.43
Rot. Bonds3

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

2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole (PubChem CID 4299873) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole
PubChem CID4299873
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole
SMILESCc1cccc(CSc2nc3ccccc3o2)c1
InChIInChI=1S/C15H13NOS/c1-11-5-4-6-12(9-11)10-18-15-16-13-7-2-3-8-14(13)17-15/h2-9H,10H2,1H3
InChIKeyGCADXFLAUMTVGK-UHFFFAOYSA-N
XLogP4.43
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole (CID 4299873) is 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole is Cc1cccc(CSc2nc3ccccc3o2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole?
The InChIKey is GCADXFLAUMTVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c1-11-5-4-6-12(9-11)10-18-15-16-13-7-2-3-8-14(13)17-15/h2-9H,10H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole?
2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole has a molecular weight of 255.34 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 4299873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).