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

C11H12ClNO3S — CID 63205356

IUPAC3-(2-chloro-3-methoxypropyl)-1,2-benzothiazole 1,1-dioxide
SMILESCOCC(Cl)CC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H12ClNO3S/c1-16-7-8(12)6-10-9-4-2-3-5-11(9)17(14,15)13-10/h2-5,8H,6-7H2,1H3
InChIKeyNMZIBQDWNTVIKN-UHFFFAOYSA-N
MW273.74 g/mol
LogP1.82
Rot. Bonds4

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

3-(2-chloro-3-methoxypropyl)-1,2-benzothiazole 1,1-dioxide (PubChem CID 63205356) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 3-(2-chloro-3-methoxypropyl)-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(2-chloro-3-methoxypropyl)-1,2-benzothiazole 1,1-dioxide
PubChem CID63205356
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name3-(2-chloro-3-methoxypropyl)-1,2-benzothiazole 1,1-dioxide
SMILESCOCC(Cl)CC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H12ClNO3S/c1-16-7-8(12)6-10-9-4-2-3-5-11(9)17(14,15)13-10/h2-5,8H,6-7H2,1H3
InChIKeyNMZIBQDWNTVIKN-UHFFFAOYSA-N
XLogP1.82
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-methoxypropyl)-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(2-chloro-3-methoxypropyl)-1,2-benzothiazole 1,1-dioxide (CID 63205356) is 3-(2-chloro-3-methoxypropyl)-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(2-chloro-3-methoxypropyl)-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(2-chloro-3-methoxypropyl)-1,2-benzothiazole 1,1-dioxide is COCC(Cl)CC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-(2-chloro-3-methoxypropyl)-1,2-benzothiazole 1,1-dioxide?
The InChIKey is NMZIBQDWNTVIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c1-16-7-8(12)6-10-9-4-2-3-5-11(9)17(14,15)13-10/h2-5,8H,6-7H2,1H3.
What are the key properties of 3-(2-chloro-3-methoxypropyl)-1,2-benzothiazole 1,1-dioxide?
3-(2-chloro-3-methoxypropyl)-1,2-benzothiazole 1,1-dioxide has a molecular weight of 273.74 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-methoxypropyl)-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 63205356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).