4-hydroxy-1-methyl-3-(1-sulfanylethyl)-4,5-dihydro-1,3-diazocine-2,8-dione

C9H14N2O3S — CID 163820052

IUPAC4-hydroxy-1-methyl-3-(1-sulfanylethyl)-4,5-dihydro-1,3-diazocine-2,8-dione
SMILESCC(S)N1C(=O)N(C)C(=O)C=CCC1O
InChIInChI=1S/C9H14N2O3S/c1-6(15)11-8(13)5-3-4-7(12)10(2)9(11)14/h3-4,6,8,13,15H,5H2,1-2H3
InChIKeyNUPBNQSBKCCGIG-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.42
Rot. Bonds1

About 4-hydroxy-1-methyl-3-(1-sulfanylethyl)-4,5-dihydro-1,3-diazocine-2,8-dione

4-hydroxy-1-methyl-3-(1-sulfanylethyl)-4,5-dihydro-1,3-diazocine-2,8-dione (PubChem CID 163820052) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-3-(1-sulfanylethyl)-4,5-dihydro-1,3-diazocine-2,8-dione.

Molecular Properties

Compound Name4-hydroxy-1-methyl-3-(1-sulfanylethyl)-4,5-dihydro-1,3-diazocine-2,8-dione
PubChem CID163820052
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name4-hydroxy-1-methyl-3-(1-sulfanylethyl)-4,5-dihydro-1,3-diazocine-2,8-dione
SMILESCC(S)N1C(=O)N(C)C(=O)C=CCC1O
InChIInChI=1S/C9H14N2O3S/c1-6(15)11-8(13)5-3-4-7(12)10(2)9(11)14/h3-4,6,8,13,15H,5H2,1-2H3
InChIKeyNUPBNQSBKCCGIG-UHFFFAOYSA-N
XLogP0.42
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-hydroxy-1-methyl-3-(1-sulfanylethyl)-4,5-dihydro-1,3-diazocine-2,8-dione 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 4-hydroxy-1-methyl-3-(1-sulfanylethyl)-4,5-dihydro-1,3-diazocine-2,8-dione?
The IUPAC name of 4-hydroxy-1-methyl-3-(1-sulfanylethyl)-4,5-dihydro-1,3-diazocine-2,8-dione (CID 163820052) is 4-hydroxy-1-methyl-3-(1-sulfanylethyl)-4,5-dihydro-1,3-diazocine-2,8-dione.
What is the SMILES notation for 4-hydroxy-1-methyl-3-(1-sulfanylethyl)-4,5-dihydro-1,3-diazocine-2,8-dione?
The canonical SMILES for 4-hydroxy-1-methyl-3-(1-sulfanylethyl)-4,5-dihydro-1,3-diazocine-2,8-dione is CC(S)N1C(=O)N(C)C(=O)C=CCC1O.
What is the InChIKey of 4-hydroxy-1-methyl-3-(1-sulfanylethyl)-4,5-dihydro-1,3-diazocine-2,8-dione?
The InChIKey is NUPBNQSBKCCGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-6(15)11-8(13)5-3-4-7(12)10(2)9(11)14/h3-4,6,8,13,15H,5H2,1-2H3.
What are the key properties of 4-hydroxy-1-methyl-3-(1-sulfanylethyl)-4,5-dihydro-1,3-diazocine-2,8-dione?
4-hydroxy-1-methyl-3-(1-sulfanylethyl)-4,5-dihydro-1,3-diazocine-2,8-dione has a molecular weight of 230.29 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methyl-3-(1-sulfanylethyl)-4,5-dihydro-1,3-diazocine-2,8-dione is sourced from PubChem (CID 163820052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).