6-ethoxy-2-(2-ethoxyethylsulfinyl)-1,3-benzothiazole

C13H17NO3S2 — CID 19094200

IUPAC6-ethoxy-2-(2-ethoxyethylsulfinyl)-1,3-benzothiazole
SMILESCCOCCS(=O)c1nc2ccc(OCC)cc2s1
InChIInChI=1S/C13H17NO3S2/c1-3-16-7-8-19(15)13-14-11-6-5-10(17-4-2)9-12(11)18-13/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyPGYYPVAVFNHEDL-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.84
Rot. Bonds7

About 6-ethoxy-2-(2-ethoxyethylsulfinyl)-1,3-benzothiazole

6-ethoxy-2-(2-ethoxyethylsulfinyl)-1,3-benzothiazole (PubChem CID 19094200) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 6-ethoxy-2-(2-ethoxyethylsulfinyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-ethoxy-2-(2-ethoxyethylsulfinyl)-1,3-benzothiazole
PubChem CID19094200
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name6-ethoxy-2-(2-ethoxyethylsulfinyl)-1,3-benzothiazole
SMILESCCOCCS(=O)c1nc2ccc(OCC)cc2s1
InChIInChI=1S/C13H17NO3S2/c1-3-16-7-8-19(15)13-14-11-6-5-10(17-4-2)9-12(11)18-13/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyPGYYPVAVFNHEDL-UHFFFAOYSA-N
XLogP2.84
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyethylsulfinyl)-1,3-benzothiazol-6-amine
CID 61367872
6-ethoxy-2-methylsulfinyl-1,3-benzothiazole
CID 119089586
2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine
CID 106455863
6-ethoxy-N-(3-ethoxypropyl)-1,3-benzothiazol-2-amine
CID 79518936
6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
butyl N-(6-ethoxy-1,3-benzothiazol-2-yl)carbamate
CID 108747722
2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine
CID 103411788
N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-ethyl-1,3-benzothiazol-2-amine
CID 108779484
diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole
CID 157280824
N-benzyl-3-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 56501884
3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106663
2-bromo-6-propoxy-1,3-benzothiazole
CID 97033817

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-(2-ethoxyethylsulfinyl)-1,3-benzothiazole?
The IUPAC name of 6-ethoxy-2-(2-ethoxyethylsulfinyl)-1,3-benzothiazole (CID 19094200) is 6-ethoxy-2-(2-ethoxyethylsulfinyl)-1,3-benzothiazole.
What is the SMILES notation for 6-ethoxy-2-(2-ethoxyethylsulfinyl)-1,3-benzothiazole?
The canonical SMILES for 6-ethoxy-2-(2-ethoxyethylsulfinyl)-1,3-benzothiazole is CCOCCS(=O)c1nc2ccc(OCC)cc2s1.
What is the InChIKey of 6-ethoxy-2-(2-ethoxyethylsulfinyl)-1,3-benzothiazole?
The InChIKey is PGYYPVAVFNHEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-3-16-7-8-19(15)13-14-11-6-5-10(17-4-2)9-12(11)18-13/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 6-ethoxy-2-(2-ethoxyethylsulfinyl)-1,3-benzothiazole?
6-ethoxy-2-(2-ethoxyethylsulfinyl)-1,3-benzothiazole has a molecular weight of 299.42 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-(2-ethoxyethylsulfinyl)-1,3-benzothiazole is sourced from PubChem (CID 19094200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).