1-(3,4,5,6-tetrahydro-2H-1,3-thiazocin-6-yl)ethanone

C8H13NOS — CID 70358772

IUPAC1-(3,4,5,6-tetrahydro-2H-1,3-thiazocin-6-yl)ethanone
SMILESCC(=O)C1C=CSCNCC1
InChIInChI=1S/C8H13NOS/c1-7(10)8-2-4-9-6-11-5-3-8/h3,5,8-9H,2,4,6H2,1H3
InChIKeyBUPZXGPCRDAXBV-UHFFFAOYSA-N
MW171.26 g/mol
LogP1.39
Rot. Bonds1

About 1-(3,4,5,6-tetrahydro-2H-1,3-thiazocin-6-yl)ethanone

1-(3,4,5,6-tetrahydro-2H-1,3-thiazocin-6-yl)ethanone (PubChem CID 70358772) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is 1-(3,4,5,6-tetrahydro-2H-1,3-thiazocin-6-yl)ethanone.

Molecular Properties

Compound Name1-(3,4,5,6-tetrahydro-2H-1,3-thiazocin-6-yl)ethanone
PubChem CID70358772
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name1-(3,4,5,6-tetrahydro-2H-1,3-thiazocin-6-yl)ethanone
SMILESCC(=O)C1C=CSCNCC1
InChIInChI=1S/C8H13NOS/c1-7(10)8-2-4-9-6-11-5-3-8/h3,5,8-9H,2,4,6H2,1H3
InChIKeyBUPZXGPCRDAXBV-UHFFFAOYSA-N
XLogP1.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,4,5,6-tetrahydro-2H-1,3-thiazocin-6-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5,6-tetrahydro-2H-1,3-thiazocin-6-yl)ethanone?
The IUPAC name of 1-(3,4,5,6-tetrahydro-2H-1,3-thiazocin-6-yl)ethanone (CID 70358772) is 1-(3,4,5,6-tetrahydro-2H-1,3-thiazocin-6-yl)ethanone.
What is the SMILES notation for 1-(3,4,5,6-tetrahydro-2H-1,3-thiazocin-6-yl)ethanone?
The canonical SMILES for 1-(3,4,5,6-tetrahydro-2H-1,3-thiazocin-6-yl)ethanone is CC(=O)C1C=CSCNCC1.
What is the InChIKey of 1-(3,4,5,6-tetrahydro-2H-1,3-thiazocin-6-yl)ethanone?
The InChIKey is BUPZXGPCRDAXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c1-7(10)8-2-4-9-6-11-5-3-8/h3,5,8-9H,2,4,6H2,1H3.
What are the key properties of 1-(3,4,5,6-tetrahydro-2H-1,3-thiazocin-6-yl)ethanone?
1-(3,4,5,6-tetrahydro-2H-1,3-thiazocin-6-yl)ethanone has a molecular weight of 171.26 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5,6-tetrahydro-2H-1,3-thiazocin-6-yl)ethanone is sourced from PubChem (CID 70358772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).