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

Analyze 1-methylsulfonyl-3H-2,1-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 669103
2,3-dihydro-1H-indene;methanesulfonate
CID 19699408
1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68531792
1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 3486672
9H-fluorene;methanesulfonic acid
CID 172770963
3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107388774
(3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine
CID 139093557
(2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 95051819
3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5H-pyrazolo[1,5-a][3,1]benzoxazine
CID 11430084
ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 159380558
5-[(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1,2,4-oxadiazol-3-one
CID 158485932
N-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanesulfonamide
CID 130687139

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).