4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane

C11H12O2S — CID 162369787

IUPAC4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane
SMILESc1ccc(C2OCC3SC3CO2)cc1
InChIInChI=1S/C11H12O2S/c1-2-4-8(5-3-1)11-12-6-9-10(14-9)7-13-11/h1-5,9-11H,6-7H2
InChIKeyOCDXLZPXRWWCEQ-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.22
Rot. Bonds1

About 4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane

4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane (PubChem CID 162369787) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane.

Molecular Properties

Compound Name4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane
PubChem CID162369787
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane
SMILESc1ccc(C2OCC3SC3CO2)cc1
InChIInChI=1S/C11H12O2S/c1-2-4-8(5-3-1)11-12-6-9-10(14-9)7-13-11/h1-5,9-11H,6-7H2
InChIKeyOCDXLZPXRWWCEQ-UHFFFAOYSA-N
XLogP2.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane with MolForge

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

Launch Full Analysis

Related Compounds

2-phenyl-1,3-dioxonane
CID 70602118
2-(4-methylphenyl)-5-phenyl-1,3-dioxane
CID 144692145
CID 59269157
CID 59269157
S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate
CID 10752419
2-(4-hydroperoxyphenyl)-5-phenyl-1,3-dioxane
CID 90892054
2-phenyl-1,3-dioxane-5-carbonyl chloride
CID 18682418
2-phenyl-1,3-dioxolan-4-ol
CID 23288237
5-azido-2-phenyl-1,3-dioxane
CID 59511058
2-phenyl-5-[6-[(2-phenyl-1,3-dioxan-5-yl)oxy]hexoxy]-1,3-dioxane
CID 59848177
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane?
The IUPAC name of 4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane (CID 162369787) is 4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane.
What is the SMILES notation for 4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane?
The canonical SMILES for 4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane is c1ccc(C2OCC3SC3CO2)cc1.
What is the InChIKey of 4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane?
The InChIKey is OCDXLZPXRWWCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-2-4-8(5-3-1)11-12-6-9-10(14-9)7-13-11/h1-5,9-11H,6-7H2.
What are the key properties of 4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane?
4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane has a molecular weight of 208.28 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane is sourced from PubChem (CID 162369787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).