3,4,5,8-tetrahydro-2H-1,4-thiazocine

C6H11NS — CID 68602710

IUPAC3,4,5,8-tetrahydro-2H-1,4-thiazocine
SMILESC1=CCSCCNC1
InChIInChI=1S/C6H11NS/c1-2-5-8-6-4-7-3-1/h1-2,7H,3-6H2
InChIKeyXYUUZVMWHFAQLX-UHFFFAOYSA-N
MW129.23 g/mol
LogP0.88
Rot. Bonds

About 3,4,5,8-tetrahydro-2H-1,4-thiazocine

3,4,5,8-tetrahydro-2H-1,4-thiazocine (PubChem CID 68602710) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 3,4,5,8-tetrahydro-2H-1,4-thiazocine.

Molecular Properties

Compound Name3,4,5,8-tetrahydro-2H-1,4-thiazocine
PubChem CID68602710
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name3,4,5,8-tetrahydro-2H-1,4-thiazocine
SMILESC1=CCSCCNC1
InChIInChI=1S/C6H11NS/c1-2-5-8-6-4-7-3-1/h1-2,7H,3-6H2
InChIKeyXYUUZVMWHFAQLX-UHFFFAOYSA-N
XLogP0.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 50.88
H-Bond Donors ≤ 51
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 3,4,5,8-tetrahydro-2H-1,4-thiazocine?
The IUPAC name of 3,4,5,8-tetrahydro-2H-1,4-thiazocine (CID 68602710) is 3,4,5,8-tetrahydro-2H-1,4-thiazocine.
What is the SMILES notation for 3,4,5,8-tetrahydro-2H-1,4-thiazocine?
The canonical SMILES for 3,4,5,8-tetrahydro-2H-1,4-thiazocine is C1=CCSCCNC1.
What is the InChIKey of 3,4,5,8-tetrahydro-2H-1,4-thiazocine?
The InChIKey is XYUUZVMWHFAQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-2-5-8-6-4-7-3-1/h1-2,7H,3-6H2.
What are the key properties of 3,4,5,8-tetrahydro-2H-1,4-thiazocine?
3,4,5,8-tetrahydro-2H-1,4-thiazocine has a molecular weight of 129.23 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,8-tetrahydro-2H-1,4-thiazocine is sourced from PubChem (CID 68602710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).