2,5,8,9-tetrahydro-1,4-thiazonine

C7H11NS — CID 67174515

IUPAC2,5,8,9-tetrahydro-1,4-thiazonine
SMILESC1=CC/N=C\CSCC1
InChIInChI=1S/C7H11NS/c1-2-4-8-5-7-9-6-3-1/h1-2,5H,3-4,6-7H2/b2-1?,8-5-
InChIKeyCDVMEAJSIJRCBG-NIZRCDBASA-N
MW141.24 g/mol
LogP1.75
Rot. Bonds

About 2,5,8,9-tetrahydro-1,4-thiazonine

2,5,8,9-tetrahydro-1,4-thiazonine (PubChem CID 67174515) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 2,5,8,9-tetrahydro-1,4-thiazonine.

Molecular Properties

Compound Name2,5,8,9-tetrahydro-1,4-thiazonine
PubChem CID67174515
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name2,5,8,9-tetrahydro-1,4-thiazonine
SMILESC1=CC/N=C\CSCC1
InChIInChI=1S/C7H11NS/c1-2-4-8-5-7-9-6-3-1/h1-2,5H,3-4,6-7H2/b2-1?,8-5-
InChIKeyCDVMEAJSIJRCBG-NIZRCDBASA-N
XLogP1.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,9-tetrahydro-1,4-thiazonine?
The IUPAC name of 2,5,8,9-tetrahydro-1,4-thiazonine (CID 67174515) is 2,5,8,9-tetrahydro-1,4-thiazonine.
What is the SMILES notation for 2,5,8,9-tetrahydro-1,4-thiazonine?
The canonical SMILES for 2,5,8,9-tetrahydro-1,4-thiazonine is C1=CC/N=C\CSCC1.
What is the InChIKey of 2,5,8,9-tetrahydro-1,4-thiazonine?
The InChIKey is CDVMEAJSIJRCBG-NIZRCDBASA-N. The full InChI is InChI=1S/C7H11NS/c1-2-4-8-5-7-9-6-3-1/h1-2,5H,3-4,6-7H2/b2-1?,8-5-.
What are the key properties of 2,5,8,9-tetrahydro-1,4-thiazonine?
2,5,8,9-tetrahydro-1,4-thiazonine has a molecular weight of 141.24 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,9-tetrahydro-1,4-thiazonine is sourced from PubChem (CID 67174515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).