6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one

C9H8ClNO3S — CID 67718228

IUPAC6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCN1C(=O)c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C9H8ClNO3S/c1-2-11-9(12)7-4-3-6(10)5-8(7)15(11,13)14/h3-5H,2H2,1H3
InChIKeyMHQWWYFHCJGGLY-UHFFFAOYSA-N
MW245.69 g/mol
LogP1.50
Rot. Bonds1

About 6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one

6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 67718228) has the molecular formula C9H8ClNO3S and a molecular weight of 245.69 g/mol. Its IUPAC name is 6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID67718228
Molecular FormulaC9H8ClNO3S
Molecular Weight245.69 g/mol
Exact Mass244.99
IUPAC Name6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCN1C(=O)c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C9H8ClNO3S/c1-2-11-9(12)7-4-3-6(10)5-8(7)15(11,13)14/h3-5H,2H2,1H3
InChIKeyMHQWWYFHCJGGLY-UHFFFAOYSA-N
XLogP1.50
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one (CID 67718228) is 6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one is CCN1C(=O)c2ccc(Cl)cc2S1(=O)=O.
What is the InChIKey of 6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is MHQWWYFHCJGGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S/c1-2-11-9(12)7-4-3-6(10)5-8(7)15(11,13)14/h3-5H,2H2,1H3.
What are the key properties of 6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one?
6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 245.69 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 67718228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).