2,3,6,7-tetrahydro-1,4-thiazepine 1-oxide

C5H9NOS — CID 22562072

IUPAC2,3,6,7-tetrahydro-1,4-thiazepine 1-oxide
SMILESO=S1CCC=NCC1
InChIInChI=1S/C5H9NOS/c7-8-4-1-2-6-3-5-8/h2H,1,3-5H2
InChIKeyDMPYKTOGIDFXQL-UHFFFAOYSA-N
MW131.20 g/mol
LogP0.21
Rot. Bonds

About 2,3,6,7-tetrahydro-1,4-thiazepine 1-oxide

2,3,6,7-tetrahydro-1,4-thiazepine 1-oxide (PubChem CID 22562072) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is 2,3,6,7-tetrahydro-1,4-thiazepine 1-oxide.

Molecular Properties

Compound Name2,3,6,7-tetrahydro-1,4-thiazepine 1-oxide
PubChem CID22562072
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC Name2,3,6,7-tetrahydro-1,4-thiazepine 1-oxide
SMILESO=S1CCC=NCC1
InChIInChI=1S/C5H9NOS/c7-8-4-1-2-6-3-5-8/h2H,1,3-5H2
InChIKeyDMPYKTOGIDFXQL-UHFFFAOYSA-N
XLogP0.21
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetrahydro-1,4-thiazepine 1-oxide?
The IUPAC name of 2,3,6,7-tetrahydro-1,4-thiazepine 1-oxide (CID 22562072) is 2,3,6,7-tetrahydro-1,4-thiazepine 1-oxide.
What is the SMILES notation for 2,3,6,7-tetrahydro-1,4-thiazepine 1-oxide?
The canonical SMILES for 2,3,6,7-tetrahydro-1,4-thiazepine 1-oxide is O=S1CCC=NCC1.
What is the InChIKey of 2,3,6,7-tetrahydro-1,4-thiazepine 1-oxide?
The InChIKey is DMPYKTOGIDFXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS/c7-8-4-1-2-6-3-5-8/h2H,1,3-5H2.
What are the key properties of 2,3,6,7-tetrahydro-1,4-thiazepine 1-oxide?
2,3,6,7-tetrahydro-1,4-thiazepine 1-oxide has a molecular weight of 131.20 g/mol, XLogP of 0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetrahydro-1,4-thiazepine 1-oxide is sourced from PubChem (CID 22562072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).