1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane

C11H17NO3S — CID 123564256

IUPAC1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane
SMILESCC.CC.O=C1Nc2ccccc2S1(=O)=O
InChIInChI=1S/C7H5NO3S.2C2H6/c9-7-8-5-3-1-2-4-6(5)12(7,10)11;2*1-2/h1-4H,(H,8,9);2*1-2H3
InChIKeyUYGUYTSRXPWUHT-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.06
Rot. Bonds

About 1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane

1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane (PubChem CID 123564256) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane.

Molecular Properties

Compound Name1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane
PubChem CID123564256
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane
SMILESCC.CC.O=C1Nc2ccccc2S1(=O)=O
InChIInChI=1S/C7H5NO3S.2C2H6/c9-7-8-5-3-1-2-4-6(5)12(7,10)11;2*1-2/h1-4H,(H,8,9);2*1-2H3
InChIKeyUYGUYTSRXPWUHT-UHFFFAOYSA-N
XLogP3.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane?
The IUPAC name of 1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane (CID 123564256) is 1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane.
What is the SMILES notation for 1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane?
The canonical SMILES for 1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane is CC.CC.O=C1Nc2ccccc2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane?
The InChIKey is UYGUYTSRXPWUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S.2C2H6/c9-7-8-5-3-1-2-4-6(5)12(7,10)11;2*1-2/h1-4H,(H,8,9);2*1-2H3.
What are the key properties of 1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane?
1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane has a molecular weight of 243.33 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane is sourced from PubChem (CID 123564256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).