6-methylsulfinyl-1H-3,1-benzoxazine-2,4-dione

C9H7NO4S — CID 170859876

IUPAC6-methylsulfinyl-1H-3,1-benzoxazine-2,4-dione
SMILESCS(=O)c1ccc2[nH]c(=O)oc(=O)c2c1
InChIInChI=1S/C9H7NO4S/c1-15(13)5-2-3-7-6(4-5)8(11)14-9(12)10-7/h2-4H,1H3,(H,10,12)
InChIKeyQEZOPBNHLWZIRU-UHFFFAOYSA-N
MW225.22 g/mol
LogP0.22
Rot. Bonds1

About 6-methylsulfinyl-1H-3,1-benzoxazine-2,4-dione

6-methylsulfinyl-1H-3,1-benzoxazine-2,4-dione (PubChem CID 170859876) has the molecular formula C9H7NO4S and a molecular weight of 225.22 g/mol. Its IUPAC name is 6-methylsulfinyl-1H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-methylsulfinyl-1H-3,1-benzoxazine-2,4-dione
PubChem CID170859876
Molecular FormulaC9H7NO4S
Molecular Weight225.22 g/mol
Exact Mass225.01
IUPAC Name6-methylsulfinyl-1H-3,1-benzoxazine-2,4-dione
SMILESCS(=O)c1ccc2[nH]c(=O)oc(=O)c2c1
InChIInChI=1S/C9H7NO4S/c1-15(13)5-2-3-7-6(4-5)8(11)14-9(12)10-7/h2-4H,1H3,(H,10,12)
InChIKeyQEZOPBNHLWZIRU-UHFFFAOYSA-N
XLogP0.22
TPSA80.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(dimethylamino)-1H-3,1-benzoxazine-2,4-dione
CID 12715795
1H-3,1-benzoxazine-2,4-dione;hydrochloride
CID 142025242
6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione
CID 63109421
7-methoxy-1H-3,1-benzoxazine-2,4-dione
CID 14381997
6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione
CID 139667728
6-methyl-1H-pyrido[3,4-d][1,3]oxazine-2,4-dione
CID 142804068
3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile
CID 171871070
3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanamide
CID 171869003
7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid
CID 76956149
methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate
CID 171896430
7-methyl-1H-pyrido[3,2-d][1,3]oxazine-2,4-dione
CID 123759693
N-benzyl-N-ethyl-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide
CID 110676949

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfinyl-1H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6-methylsulfinyl-1H-3,1-benzoxazine-2,4-dione (CID 170859876) is 6-methylsulfinyl-1H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6-methylsulfinyl-1H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6-methylsulfinyl-1H-3,1-benzoxazine-2,4-dione is CS(=O)c1ccc2[nH]c(=O)oc(=O)c2c1.
What is the InChIKey of 6-methylsulfinyl-1H-3,1-benzoxazine-2,4-dione?
The InChIKey is QEZOPBNHLWZIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4S/c1-15(13)5-2-3-7-6(4-5)8(11)14-9(12)10-7/h2-4H,1H3,(H,10,12).
What are the key properties of 6-methylsulfinyl-1H-3,1-benzoxazine-2,4-dione?
6-methylsulfinyl-1H-3,1-benzoxazine-2,4-dione has a molecular weight of 225.22 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfinyl-1H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 170859876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).