2-(1,2-benzothiazol-7-yl)ethanesulfinic acid

C9H9NO2S2 — CID 91179527

IUPAC2-(1,2-benzothiazol-7-yl)ethanesulfinic acid
SMILESO=S(O)CCc1cccc2cnsc12
InChIInChI=1S/C9H9NO2S2/c11-14(12)5-4-7-2-1-3-8-6-10-13-9(7)8/h1-3,6H,4-5H2,(H,11,12)
InChIKeyUNORGCSUGLCVRR-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.06
Rot. Bonds3

About 2-(1,2-benzothiazol-7-yl)ethanesulfinic acid

2-(1,2-benzothiazol-7-yl)ethanesulfinic acid (PubChem CID 91179527) has the molecular formula C9H9NO2S2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-(1,2-benzothiazol-7-yl)ethanesulfinic acid.

Molecular Properties

Compound Name2-(1,2-benzothiazol-7-yl)ethanesulfinic acid
PubChem CID91179527
Molecular FormulaC9H9NO2S2
Molecular Weight227.31 g/mol
Exact Mass227.01
IUPAC Name2-(1,2-benzothiazol-7-yl)ethanesulfinic acid
SMILESO=S(O)CCc1cccc2cnsc12
InChIInChI=1S/C9H9NO2S2/c11-14(12)5-4-7-2-1-3-8-6-10-13-9(7)8/h1-3,6H,4-5H2,(H,11,12)
InChIKeyUNORGCSUGLCVRR-UHFFFAOYSA-N
XLogP2.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,2-benzothiazol-7-yl)butanoic acid
CID 117315894
O-[2-(1,2-benzothiazol-7-yl)ethyl]hydroxylamine
CID 117284726
1-[2-(1,2-benzothiazol-7-yl)ethyl]cyclopropan-1-amine
CID 105473191
7-(isocyanatomethyl)-1,2-benzothiazole
CID 117281804
1-(1,2-benzothiazol-7-ylmethyl)cyclopropan-1-amine
CID 117292875
7-(piperidin-4-ylmethyl)-1,2-benzothiazole
CID 84795660
2-(2-fluoro-3-methylphenyl)ethanesulfinic acid
CID 67547055
benzo[g][1,2]benzothiazole
CID 12614610
phenanthro[1,2-g][1,2]benzothiazole
CID 162767558
(E)-3-(1,2-benzothiazol-7-yl)prop-2-en-1-amine
CID 117281991
[3-(1,2-benzothiazol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117336159
[1-(1,2-benzothiazol-7-yl)cyclohexyl]methanamine
CID 117368834

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzothiazol-7-yl)ethanesulfinic acid?
The IUPAC name of 2-(1,2-benzothiazol-7-yl)ethanesulfinic acid (CID 91179527) is 2-(1,2-benzothiazol-7-yl)ethanesulfinic acid.
What is the SMILES notation for 2-(1,2-benzothiazol-7-yl)ethanesulfinic acid?
The canonical SMILES for 2-(1,2-benzothiazol-7-yl)ethanesulfinic acid is O=S(O)CCc1cccc2cnsc12.
What is the InChIKey of 2-(1,2-benzothiazol-7-yl)ethanesulfinic acid?
The InChIKey is UNORGCSUGLCVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S2/c11-14(12)5-4-7-2-1-3-8-6-10-13-9(7)8/h1-3,6H,4-5H2,(H,11,12).
What are the key properties of 2-(1,2-benzothiazol-7-yl)ethanesulfinic acid?
2-(1,2-benzothiazol-7-yl)ethanesulfinic acid has a molecular weight of 227.31 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzothiazol-7-yl)ethanesulfinic acid is sourced from PubChem (CID 91179527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).