3-(3-ethylsulfanylazepan-1-yl)-1,2-benzothiazole 1,1-dioxide

C15H20N2O2S2 — CID 133311319

IUPAC3-(3-ethylsulfanylazepan-1-yl)-1,2-benzothiazole 1,1-dioxide
SMILESCCSC1CCCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C15H20N2O2S2/c1-2-20-12-7-5-6-10-17(11-12)15-13-8-3-4-9-14(13)21(18,19)16-15/h3-4,8-9,12H,2,5-7,10-11H2,1H3
InChIKeyKNRIDRJLZHDTGZ-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.74
Rot. Bonds2

About 3-(3-ethylsulfanylazepan-1-yl)-1,2-benzothiazole 1,1-dioxide

3-(3-ethylsulfanylazepan-1-yl)-1,2-benzothiazole 1,1-dioxide (PubChem CID 133311319) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 3-(3-ethylsulfanylazepan-1-yl)-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(3-ethylsulfanylazepan-1-yl)-1,2-benzothiazole 1,1-dioxide
PubChem CID133311319
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name3-(3-ethylsulfanylazepan-1-yl)-1,2-benzothiazole 1,1-dioxide
SMILESCCSC1CCCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C15H20N2O2S2/c1-2-20-12-7-5-6-10-17(11-12)15-13-8-3-4-9-14(13)21(18,19)16-15/h3-4,8-9,12H,2,5-7,10-11H2,1H3
InChIKeyKNRIDRJLZHDTGZ-UHFFFAOYSA-N
XLogP2.74
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanylazepan-1-yl)-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(3-ethylsulfanylazepan-1-yl)-1,2-benzothiazole 1,1-dioxide (CID 133311319) is 3-(3-ethylsulfanylazepan-1-yl)-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(3-ethylsulfanylazepan-1-yl)-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(3-ethylsulfanylazepan-1-yl)-1,2-benzothiazole 1,1-dioxide is CCSC1CCCCN(C2=NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of 3-(3-ethylsulfanylazepan-1-yl)-1,2-benzothiazole 1,1-dioxide?
The InChIKey is KNRIDRJLZHDTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-2-20-12-7-5-6-10-17(11-12)15-13-8-3-4-9-14(13)21(18,19)16-15/h3-4,8-9,12H,2,5-7,10-11H2,1H3.
What are the key properties of 3-(3-ethylsulfanylazepan-1-yl)-1,2-benzothiazole 1,1-dioxide?
3-(3-ethylsulfanylazepan-1-yl)-1,2-benzothiazole 1,1-dioxide has a molecular weight of 324.47 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylazepan-1-yl)-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 133311319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).