1-methylsulfonyl-3H-2,1-benzoxazole

C8H9NO3S — CID 163963180

IUPAC1-methylsulfonyl-3H-2,1-benzoxazole
SMILESCS(=O)(=O)N1OCc2ccccc21
InChIInChI=1S/C8H9NO3S/c1-13(10,11)9-8-5-3-2-4-7(8)6-12-9/h2-5H,6H2,1H3
InChIKeySJHGUNOJZBIECU-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.90
Rot. Bonds1

About 1-methylsulfonyl-3H-2,1-benzoxazole

1-methylsulfonyl-3H-2,1-benzoxazole (PubChem CID 163963180) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 1-methylsulfonyl-3H-2,1-benzoxazole.

Molecular Properties

Compound Name1-methylsulfonyl-3H-2,1-benzoxazole
PubChem CID163963180
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name1-methylsulfonyl-3H-2,1-benzoxazole
SMILESCS(=O)(=O)N1OCc2ccccc21
InChIInChI=1S/C8H9NO3S/c1-13(10,11)9-8-5-3-2-4-7(8)6-12-9/h2-5H,6H2,1H3
InChIKeySJHGUNOJZBIECU-UHFFFAOYSA-N
XLogP0.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3H-2,1-benzoxazole?
The IUPAC name of 1-methylsulfonyl-3H-2,1-benzoxazole (CID 163963180) is 1-methylsulfonyl-3H-2,1-benzoxazole.
What is the SMILES notation for 1-methylsulfonyl-3H-2,1-benzoxazole?
The canonical SMILES for 1-methylsulfonyl-3H-2,1-benzoxazole is CS(=O)(=O)N1OCc2ccccc21.
What is the InChIKey of 1-methylsulfonyl-3H-2,1-benzoxazole?
The InChIKey is SJHGUNOJZBIECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-13(10,11)9-8-5-3-2-4-7(8)6-12-9/h2-5H,6H2,1H3.
What are the key properties of 1-methylsulfonyl-3H-2,1-benzoxazole?
1-methylsulfonyl-3H-2,1-benzoxazole has a molecular weight of 199.23 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3H-2,1-benzoxazole is sourced from PubChem (CID 163963180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).