2,3,5,6-tetrahydro-1,3-benzothiazole 1-oxide

C7H9NOS — CID 90368267

IUPAC2,3,5,6-tetrahydro-1,3-benzothiazole 1-oxide
SMILESO=S1CNC2=CCCC=C21
InChIInChI=1S/C7H9NOS/c9-10-5-8-6-3-1-2-4-7(6)10/h3-4,8H,1-2,5H2
InChIKeyFTOMFHHLSOALQM-UHFFFAOYSA-N
MW155.22 g/mol
LogP0.86
Rot. Bonds

About 2,3,5,6-tetrahydro-1,3-benzothiazole 1-oxide

2,3,5,6-tetrahydro-1,3-benzothiazole 1-oxide (PubChem CID 90368267) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is 2,3,5,6-tetrahydro-1,3-benzothiazole 1-oxide.

Molecular Properties

Compound Name2,3,5,6-tetrahydro-1,3-benzothiazole 1-oxide
PubChem CID90368267
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name2,3,5,6-tetrahydro-1,3-benzothiazole 1-oxide
SMILESO=S1CNC2=CCCC=C21
InChIInChI=1S/C7H9NOS/c9-10-5-8-6-3-1-2-4-7(6)10/h3-4,8H,1-2,5H2
InChIKeyFTOMFHHLSOALQM-UHFFFAOYSA-N
XLogP0.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrahydro-1,3-benzothiazole 1-oxide?
The IUPAC name of 2,3,5,6-tetrahydro-1,3-benzothiazole 1-oxide (CID 90368267) is 2,3,5,6-tetrahydro-1,3-benzothiazole 1-oxide.
What is the SMILES notation for 2,3,5,6-tetrahydro-1,3-benzothiazole 1-oxide?
The canonical SMILES for 2,3,5,6-tetrahydro-1,3-benzothiazole 1-oxide is O=S1CNC2=CCCC=C21.
What is the InChIKey of 2,3,5,6-tetrahydro-1,3-benzothiazole 1-oxide?
The InChIKey is FTOMFHHLSOALQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS/c9-10-5-8-6-3-1-2-4-7(6)10/h3-4,8H,1-2,5H2.
What are the key properties of 2,3,5,6-tetrahydro-1,3-benzothiazole 1-oxide?
2,3,5,6-tetrahydro-1,3-benzothiazole 1-oxide has a molecular weight of 155.22 g/mol, XLogP of 0.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrahydro-1,3-benzothiazole 1-oxide is sourced from PubChem (CID 90368267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).