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

C17H19NO3S — CID 141144283

IUPAC2-(3-phenylmethoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)c2ccccc2CN1CCCOCc1ccccc1
InChIInChI=1S/C17H19NO3S/c19-22(20)17-10-5-4-9-16(17)13-18(22)11-6-12-21-14-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2
InChIKeyALFHYEVIBBPNGF-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.80
Rot. Bonds6

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

2-(3-phenylmethoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 141144283) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-(3-phenylmethoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2-(3-phenylmethoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID141144283
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name2-(3-phenylmethoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)c2ccccc2CN1CCCOCc1ccccc1
InChIInChI=1S/C17H19NO3S/c19-22(20)17-10-5-4-9-16(17)13-18(22)11-6-12-21-14-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2
InChIKeyALFHYEVIBBPNGF-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.80
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

4-(3-phenylmethoxypropyl)-1,3,4-oxathiazinane 3,3-dioxide
CID 70721367
4-(3-phenylmethoxypropyl)-1,4-thiazinane 1-oxide
CID 24728036
1-methyl-4-(2-phenylmethoxyethyl)piperazine
CID 13309119
1-(6-phenylmethoxyhexyl)piperidine-4-carboxamide
CID 139907384
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
chloro 4-phenylmethoxybutanoate
CID 143253301
3-amino-1-(3-phenylmethoxypropyl)azetidin-2-one
CID 130948949
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
4-methyl-N-(2-phenylmethoxyethyl)piperazine-1-carboxamide
CID 122567532
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
acetic acid;butoxymethylbenzene
CID 139463153
2-(2-phenylmethoxyethyl)-1,3,4,5-tetrahydro-2-benzazepine
CID 157014112

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylmethoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2-(3-phenylmethoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide (CID 141144283) is 2-(3-phenylmethoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2-(3-phenylmethoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2-(3-phenylmethoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide is O=S1(=O)c2ccccc2CN1CCCOCc1ccccc1.
What is the InChIKey of 2-(3-phenylmethoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is ALFHYEVIBBPNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c19-22(20)17-10-5-4-9-16(17)13-18(22)11-6-12-21-14-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2.
What are the key properties of 2-(3-phenylmethoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide?
2-(3-phenylmethoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 317.41 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylmethoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 141144283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).