2-methylsulfanylbenzo[e][1,3]benzoxazole

C12H9NOS — CID 741615

IUPAC2-methylsulfanylbenzo[e][1,3]benzoxazole
SMILESCSc1nc2c(ccc3ccccc32)o1
InChIInChI=1S/C12H9NOS/c1-15-12-13-11-9-5-3-2-4-8(9)6-7-10(11)14-12/h2-7H,1H3
InChIKeyHPYQPLGUSVCKSX-UHFFFAOYSA-N
MW215.28 g/mol
LogP3.70
Rot. Bonds1

About 2-methylsulfanylbenzo[e][1,3]benzoxazole

2-methylsulfanylbenzo[e][1,3]benzoxazole (PubChem CID 741615) has the molecular formula C12H9NOS and a molecular weight of 215.28 g/mol. Its IUPAC name is 2-methylsulfanylbenzo[e][1,3]benzoxazole.

Molecular Properties

Compound Name2-methylsulfanylbenzo[e][1,3]benzoxazole
PubChem CID741615
Molecular FormulaC12H9NOS
Molecular Weight215.28 g/mol
Exact Mass215.04
IUPAC Name2-methylsulfanylbenzo[e][1,3]benzoxazole
SMILESCSc1nc2c(ccc3ccccc32)o1
InChIInChI=1S/C12H9NOS/c1-15-12-13-11-9-5-3-2-4-8(9)6-7-10(11)14-12/h2-7H,1H3
InChIKeyHPYQPLGUSVCKSX-UHFFFAOYSA-N
XLogP3.70
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylbenzo[e][1,3]benzoxazole?
The IUPAC name of 2-methylsulfanylbenzo[e][1,3]benzoxazole (CID 741615) is 2-methylsulfanylbenzo[e][1,3]benzoxazole.
What is the SMILES notation for 2-methylsulfanylbenzo[e][1,3]benzoxazole?
The canonical SMILES for 2-methylsulfanylbenzo[e][1,3]benzoxazole is CSc1nc2c(ccc3ccccc32)o1.
What is the InChIKey of 2-methylsulfanylbenzo[e][1,3]benzoxazole?
The InChIKey is HPYQPLGUSVCKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NOS/c1-15-12-13-11-9-5-3-2-4-8(9)6-7-10(11)14-12/h2-7H,1H3.
What are the key properties of 2-methylsulfanylbenzo[e][1,3]benzoxazole?
2-methylsulfanylbenzo[e][1,3]benzoxazole has a molecular weight of 215.28 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylbenzo[e][1,3]benzoxazole is sourced from PubChem (CID 741615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).