2,3,7,7a-tetrahydro-1,2-benzothiazole 1,1-dioxide

C7H9NO2S — CID 166805815

IUPAC2,3,7,7a-tetrahydro-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)NCC2=CC=CCC21
InChIInChI=1S/C7H9NO2S/c9-11(10)7-4-2-1-3-6(7)5-8-11/h1-3,7-8H,4-5H2
InChIKeyPQZRIMBTYDUIJM-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.17
Rot. Bonds

About 2,3,7,7a-tetrahydro-1,2-benzothiazole 1,1-dioxide

2,3,7,7a-tetrahydro-1,2-benzothiazole 1,1-dioxide (PubChem CID 166805815) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 2,3,7,7a-tetrahydro-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2,3,7,7a-tetrahydro-1,2-benzothiazole 1,1-dioxide
PubChem CID166805815
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name2,3,7,7a-tetrahydro-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)NCC2=CC=CCC21
InChIInChI=1S/C7H9NO2S/c9-11(10)7-4-2-1-3-6(7)5-8-11/h1-3,7-8H,4-5H2
InChIKeyPQZRIMBTYDUIJM-UHFFFAOYSA-N
XLogP0.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,7a-tetrahydro-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2,3,7,7a-tetrahydro-1,2-benzothiazole 1,1-dioxide (CID 166805815) is 2,3,7,7a-tetrahydro-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2,3,7,7a-tetrahydro-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2,3,7,7a-tetrahydro-1,2-benzothiazole 1,1-dioxide is O=S1(=O)NCC2=CC=CCC21.
What is the InChIKey of 2,3,7,7a-tetrahydro-1,2-benzothiazole 1,1-dioxide?
The InChIKey is PQZRIMBTYDUIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c9-11(10)7-4-2-1-3-6(7)5-8-11/h1-3,7-8H,4-5H2.
What are the key properties of 2,3,7,7a-tetrahydro-1,2-benzothiazole 1,1-dioxide?
2,3,7,7a-tetrahydro-1,2-benzothiazole 1,1-dioxide has a molecular weight of 171.22 g/mol, XLogP of 0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,7a-tetrahydro-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 166805815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).