thiazepin-3-yl acetate

C7H7NO2S — CID 118366653

IUPACthiazepin-3-yl acetate
SMILESCC(=O)OC1=NSC=CC=C1
InChIInChI=1S/C7H7NO2S/c1-6(9)10-7-4-2-3-5-11-8-7/h2-5H,1H3
InChIKeyDMEKVFOENSPDJX-UHFFFAOYSA-N
MW169.20 g/mol
LogP1.68
Rot. Bonds

About thiazepin-3-yl acetate

thiazepin-3-yl acetate (PubChem CID 118366653) has the molecular formula C7H7NO2S and a molecular weight of 169.20 g/mol. Its IUPAC name is thiazepin-3-yl acetate.

Molecular Properties

Compound Namethiazepin-3-yl acetate
PubChem CID118366653
Molecular FormulaC7H7NO2S
Molecular Weight169.20 g/mol
Exact Mass169.02
IUPAC Namethiazepin-3-yl acetate
SMILESCC(=O)OC1=NSC=CC=C1
InChIInChI=1S/C7H7NO2S/c1-6(9)10-7-4-2-3-5-11-8-7/h2-5H,1H3
InChIKeyDMEKVFOENSPDJX-UHFFFAOYSA-N
XLogP1.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze thiazepin-3-yl acetate 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 thiazepin-3-yl acetate?
The IUPAC name of thiazepin-3-yl acetate (CID 118366653) is thiazepin-3-yl acetate.
What is the SMILES notation for thiazepin-3-yl acetate?
The canonical SMILES for thiazepin-3-yl acetate is CC(=O)OC1=NSC=CC=C1.
What is the InChIKey of thiazepin-3-yl acetate?
The InChIKey is DMEKVFOENSPDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c1-6(9)10-7-4-2-3-5-11-8-7/h2-5H,1H3.
What are the key properties of thiazepin-3-yl acetate?
thiazepin-3-yl acetate has a molecular weight of 169.20 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiazepin-3-yl acetate is sourced from PubChem (CID 118366653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).