1-deuteriophenoxathiine

C12H8OS — CID 171478310

IUPAC1-deuteriophenoxathiine
SMILES[2H]c1cccc2c1Sc1ccccc1O2
InChIInChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H/i7D
InChIKeyGJSGGHOYGKMUPT-WHRKIXHSSA-N
MW201.27 g/mol
LogP3.94
Rot. Bonds

About 1-deuteriophenoxathiine

1-deuteriophenoxathiine (PubChem CID 171478310) has the molecular formula C12H8OS and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-deuteriophenoxathiine.

Molecular Properties

Compound Name1-deuteriophenoxathiine
PubChem CID171478310
Molecular FormulaC12H8OS
Molecular Weight201.27 g/mol
Exact Mass201.04
IUPAC Name1-deuteriophenoxathiine
SMILES[2H]c1cccc2c1Sc1ccccc1O2
InChIInChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H/i7D
InChIKeyGJSGGHOYGKMUPT-WHRKIXHSSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-deuteriophenoxathiine 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-deuteriophenoxathiine?
The IUPAC name of 1-deuteriophenoxathiine (CID 171478310) is 1-deuteriophenoxathiine.
What is the SMILES notation for 1-deuteriophenoxathiine?
The canonical SMILES for 1-deuteriophenoxathiine is [2H]c1cccc2c1Sc1ccccc1O2.
What is the InChIKey of 1-deuteriophenoxathiine?
The InChIKey is GJSGGHOYGKMUPT-WHRKIXHSSA-N. The full InChI is InChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H/i7D.
What are the key properties of 1-deuteriophenoxathiine?
1-deuteriophenoxathiine has a molecular weight of 201.27 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuteriophenoxathiine is sourced from PubChem (CID 171478310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).