ethane;3-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one

C11H15NO3S — CID 91315035

IUPACethane;3-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one
SMILESCC.CC1NS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C9H9NO3S.C2H6/c1-6-9(11)7-4-2-3-5-8(7)14(12,13)10-6;1-2/h2-6,10H,1H3;1-2H3
InChIKeyQEHXPWGSRZWFRY-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.58
Rot. Bonds

About ethane;3-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one

ethane;3-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one (PubChem CID 91315035) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is ethane;3-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Nameethane;3-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one
PubChem CID91315035
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Nameethane;3-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one
SMILESCC.CC1NS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C9H9NO3S.C2H6/c1-6-9(11)7-4-2-3-5-8(7)14(12,13)10-6;1-2/h2-6,10H,1H3;1-2H3
InChIKeyQEHXPWGSRZWFRY-UHFFFAOYSA-N
XLogP1.58
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

zinc;1,1-dioxo-1,2-benzothiazol-3-one;sulfate
CID 174966585
1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
CID 67677158
CID 67677158
10,10-dioxothioxanthen-9-one;ethane
CID 142164564
acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one)
CID 172774685
(2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one
CID 822395
tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
CID 66878202
1,1-dioxo-1,2-benzothiazol-3-one;iron;zinc
CID 175249806

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one?
The IUPAC name of ethane;3-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one (CID 91315035) is ethane;3-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for ethane;3-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one?
The canonical SMILES for ethane;3-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one is CC.CC1NS(=O)(=O)c2ccccc2C1=O.
What is the InChIKey of ethane;3-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one?
The InChIKey is QEHXPWGSRZWFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S.C2H6/c1-6-9(11)7-4-2-3-5-8(7)14(12,13)10-6;1-2/h2-6,10H,1H3;1-2H3.
What are the key properties of ethane;3-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one?
ethane;3-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one has a molecular weight of 241.31 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 91315035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).