6-ethylsulfanyl-1,3-benzoxazole

C9H9NOS — CID 91527508

IUPAC6-ethylsulfanyl-1,3-benzoxazole
SMILESCCSc1ccc2ncoc2c1
InChIInChI=1S/C9H9NOS/c1-2-12-7-3-4-8-9(5-7)11-6-10-8/h3-6H,2H2,1H3
InChIKeyOSYPERGYMJDGIF-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.94
Rot. Bonds2

About 6-ethylsulfanyl-1,3-benzoxazole

6-ethylsulfanyl-1,3-benzoxazole (PubChem CID 91527508) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 6-ethylsulfanyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-ethylsulfanyl-1,3-benzoxazole
PubChem CID91527508
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name6-ethylsulfanyl-1,3-benzoxazole
SMILESCCSc1ccc2ncoc2c1
InChIInChI=1S/C9H9NOS/c1-2-12-7-3-4-8-9(5-7)11-6-10-8/h3-6H,2H2,1H3
InChIKeyOSYPERGYMJDGIF-UHFFFAOYSA-N
XLogP2.94
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-1,3-benzoxazole?
The IUPAC name of 6-ethylsulfanyl-1,3-benzoxazole (CID 91527508) is 6-ethylsulfanyl-1,3-benzoxazole.
What is the SMILES notation for 6-ethylsulfanyl-1,3-benzoxazole?
The canonical SMILES for 6-ethylsulfanyl-1,3-benzoxazole is CCSc1ccc2ncoc2c1.
What is the InChIKey of 6-ethylsulfanyl-1,3-benzoxazole?
The InChIKey is OSYPERGYMJDGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-2-12-7-3-4-8-9(5-7)11-6-10-8/h3-6H,2H2,1H3.
What are the key properties of 6-ethylsulfanyl-1,3-benzoxazole?
6-ethylsulfanyl-1,3-benzoxazole has a molecular weight of 179.24 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-1,3-benzoxazole is sourced from PubChem (CID 91527508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).