2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide

C11H15NO3S — CID 141144298

IUPAC2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide
SMILESCOCCCN1Cc2ccccc2S1(=O)=O
InChIInChI=1S/C11H15NO3S/c1-15-8-4-7-12-9-10-5-2-3-6-11(10)16(12,13)14/h2-3,5-6H,4,7-9H2,1H3
InChIKeyHIJHAZVUCTYUMH-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.23
Rot. Bonds4

About 2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide

2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 141144298) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID141144298
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide
SMILESCOCCCN1Cc2ccccc2S1(=O)=O
InChIInChI=1S/C11H15NO3S/c1-15-8-4-7-12-9-10-5-2-3-6-11(10)16(12,13)14/h2-3,5-6H,4,7-9H2,1H3
InChIKeyHIJHAZVUCTYUMH-UHFFFAOYSA-N
XLogP1.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3H-1,2-benzothiazole 1,1-dioxide
CID 13059142
3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)propanoic acid
CID 13059143
4-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)butan-2-one
CID 13059144
(S)-2-Methyl-3-m-tolyl-2,3-dihydro-benzo[d]isothiazole 1,1-dioxide
CID 477038
(S)-2-Methyl-3-phenyl-2,3-dihydro-1,2-benzisothiazole, 1,1-dioxide
CID 481396
2-methyl-3-(m-tolyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 510578
2-Methyl-1,2-benzisothiazole-3(2H)-thione 1,1-dioxide
CID 278768
2-Methyl-N-[(oxolan-3-YL)methyl]-N-propylbenzene-1-sulfonamide
CID 91905708
1,2,3,9b-Tetrahydropyrrolo[1,2-b][1,2]benzothiazole 5,5-dioxide
CID 12192788
2-butyl-3H-1,2-benzothiazole 1-oxide
CID 60209070
N-methyl-benzisothiazolinone
CID 67082890
N-cyclohexylbenzisothiazolone
CID 70508891

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide (CID 141144298) is 2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide is COCCCN1Cc2ccccc2S1(=O)=O.
What is the InChIKey of 2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is HIJHAZVUCTYUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-15-8-4-7-12-9-10-5-2-3-6-11(10)16(12,13)14/h2-3,5-6H,4,7-9H2,1H3.
What are the key properties of 2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide?
2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 241.31 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 141144298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).