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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Related Compounds

2-methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 27290
N-Benzylsaccharin
CID 95841
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
CID 239728
2-(2-Oxopropyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 706033
2-(Chloromethyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 2302435
1,2-Benzisothiazol-3(2h)-one, 2-ethyl-, 1,1-dioxide
CID 236541
4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile
CID 239730
1,2-Benzisothiazol-3(2H)-one, 2-propyl-, 1,1-dioxide
CID 607305
2-Allyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 95840
2-Butyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 343662
2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 390929
2-(4-chlorobenzyl)benzo[d]isothiazol-3(2H)-one 1,1-dioxide
CID 917551

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).