3,4,4a,5-tetrahydro-2H-thiochromene 1-oxide

C9H12OS — CID 150607286

IUPAC3,4,4a,5-tetrahydro-2H-thiochromene 1-oxide
SMILESO=S1CCCC2CC=CC=C21
InChIInChI=1S/C9H12OS/c10-11-7-3-5-8-4-1-2-6-9(8)11/h1-2,6,8H,3-5,7H2
InChIKeyITDHLKFMECQFMB-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.99
Rot. Bonds

About 3,4,4a,5-tetrahydro-2H-thiochromene 1-oxide

3,4,4a,5-tetrahydro-2H-thiochromene 1-oxide (PubChem CID 150607286) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 3,4,4a,5-tetrahydro-2H-thiochromene 1-oxide.

Molecular Properties

Compound Name3,4,4a,5-tetrahydro-2H-thiochromene 1-oxide
PubChem CID150607286
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name3,4,4a,5-tetrahydro-2H-thiochromene 1-oxide
SMILESO=S1CCCC2CC=CC=C21
InChIInChI=1S/C9H12OS/c10-11-7-3-5-8-4-1-2-6-9(8)11/h1-2,6,8H,3-5,7H2
InChIKeyITDHLKFMECQFMB-UHFFFAOYSA-N
XLogP1.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,4,4a,5-tetrahydro-2H-thiochromene 1-oxide 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 3,4,4a,5-tetrahydro-2H-thiochromene 1-oxide?
The IUPAC name of 3,4,4a,5-tetrahydro-2H-thiochromene 1-oxide (CID 150607286) is 3,4,4a,5-tetrahydro-2H-thiochromene 1-oxide.
What is the SMILES notation for 3,4,4a,5-tetrahydro-2H-thiochromene 1-oxide?
The canonical SMILES for 3,4,4a,5-tetrahydro-2H-thiochromene 1-oxide is O=S1CCCC2CC=CC=C21.
What is the InChIKey of 3,4,4a,5-tetrahydro-2H-thiochromene 1-oxide?
The InChIKey is ITDHLKFMECQFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c10-11-7-3-5-8-4-1-2-6-9(8)11/h1-2,6,8H,3-5,7H2.
What are the key properties of 3,4,4a,5-tetrahydro-2H-thiochromene 1-oxide?
3,4,4a,5-tetrahydro-2H-thiochromene 1-oxide has a molecular weight of 168.26 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5-tetrahydro-2H-thiochromene 1-oxide is sourced from PubChem (CID 150607286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).