(5Z)-7,8,9,10-tetrahydro-4H-1,3-oxathiecin-2-one

C8H12O2S — CID 14489649

IUPAC(5Z)-7,8,9,10-tetrahydro-4H-1,3-oxathiecin-2-one
SMILESO=C1OCCCC/C=C\CS1
InChIInChI=1S/C8H12O2S/c9-8-10-6-4-2-1-3-5-7-11-8/h3,5H,1-2,4,6-7H2/b5-3-
InChIKeyXPHYMMSEJMBDES-HYXAFXHYSA-N
MW172.25 g/mol
LogP2.60
Rot. Bonds

About (5Z)-7,8,9,10-tetrahydro-4H-1,3-oxathiecin-2-one

(5Z)-7,8,9,10-tetrahydro-4H-1,3-oxathiecin-2-one (PubChem CID 14489649) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is (5Z)-7,8,9,10-tetrahydro-4H-1,3-oxathiecin-2-one.

Molecular Properties

Compound Name(5Z)-7,8,9,10-tetrahydro-4H-1,3-oxathiecin-2-one
PubChem CID14489649
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name(5Z)-7,8,9,10-tetrahydro-4H-1,3-oxathiecin-2-one
SMILESO=C1OCCCC/C=C\CS1
InChIInChI=1S/C8H12O2S/c9-8-10-6-4-2-1-3-5-7-11-8/h3,5H,1-2,4,6-7H2/b5-3-
InChIKeyXPHYMMSEJMBDES-HYXAFXHYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5Z)-7,8,9,10-tetrahydro-4H-1,3-oxathiecin-2-one 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 (5Z)-7,8,9,10-tetrahydro-4H-1,3-oxathiecin-2-one?
The IUPAC name of (5Z)-7,8,9,10-tetrahydro-4H-1,3-oxathiecin-2-one (CID 14489649) is (5Z)-7,8,9,10-tetrahydro-4H-1,3-oxathiecin-2-one.
What is the SMILES notation for (5Z)-7,8,9,10-tetrahydro-4H-1,3-oxathiecin-2-one?
The canonical SMILES for (5Z)-7,8,9,10-tetrahydro-4H-1,3-oxathiecin-2-one is O=C1OCCCC/C=C\CS1.
What is the InChIKey of (5Z)-7,8,9,10-tetrahydro-4H-1,3-oxathiecin-2-one?
The InChIKey is XPHYMMSEJMBDES-HYXAFXHYSA-N. The full InChI is InChI=1S/C8H12O2S/c9-8-10-6-4-2-1-3-5-7-11-8/h3,5H,1-2,4,6-7H2/b5-3-.
What are the key properties of (5Z)-7,8,9,10-tetrahydro-4H-1,3-oxathiecin-2-one?
(5Z)-7,8,9,10-tetrahydro-4H-1,3-oxathiecin-2-one has a molecular weight of 172.25 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7,8,9,10-tetrahydro-4H-1,3-oxathiecin-2-one is sourced from PubChem (CID 14489649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).