2,3,4,4a,5a,6-hexahydro-1H-thiochromeno[3,2-b]pyridine

C12H15NS — CID 67133605

IUPAC2,3,4,4a,5a,6-hexahydro-1H-thiochromeno[3,2-b]pyridine
SMILESC1=CCC2SC3CCCNC3=CC2=C1
InChIInChI=1S/C12H15NS/c1-2-5-11-9(4-1)8-10-12(14-11)6-3-7-13-10/h1-2,4,8,11-13H,3,5-7H2
InChIKeyBHPRFRLYEVZAGN-UHFFFAOYSA-N
MW205.33 g/mol
LogP2.62
Rot. Bonds

About 2,3,4,4a,5a,6-hexahydro-1H-thiochromeno[3,2-b]pyridine

2,3,4,4a,5a,6-hexahydro-1H-thiochromeno[3,2-b]pyridine (PubChem CID 67133605) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 2,3,4,4a,5a,6-hexahydro-1H-thiochromeno[3,2-b]pyridine.

Molecular Properties

Compound Name2,3,4,4a,5a,6-hexahydro-1H-thiochromeno[3,2-b]pyridine
PubChem CID67133605
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name2,3,4,4a,5a,6-hexahydro-1H-thiochromeno[3,2-b]pyridine
SMILESC1=CCC2SC3CCCNC3=CC2=C1
InChIInChI=1S/C12H15NS/c1-2-5-11-9(4-1)8-10-12(14-11)6-3-7-13-10/h1-2,4,8,11-13H,3,5-7H2
InChIKeyBHPRFRLYEVZAGN-UHFFFAOYSA-N
XLogP2.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,3,4,4a,5a,6-hexahydro-1H-thiochromeno[3,2-b]pyridine 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 2,3,4,4a,5a,6-hexahydro-1H-thiochromeno[3,2-b]pyridine?
The IUPAC name of 2,3,4,4a,5a,6-hexahydro-1H-thiochromeno[3,2-b]pyridine (CID 67133605) is 2,3,4,4a,5a,6-hexahydro-1H-thiochromeno[3,2-b]pyridine.
What is the SMILES notation for 2,3,4,4a,5a,6-hexahydro-1H-thiochromeno[3,2-b]pyridine?
The canonical SMILES for 2,3,4,4a,5a,6-hexahydro-1H-thiochromeno[3,2-b]pyridine is C1=CCC2SC3CCCNC3=CC2=C1.
What is the InChIKey of 2,3,4,4a,5a,6-hexahydro-1H-thiochromeno[3,2-b]pyridine?
The InChIKey is BHPRFRLYEVZAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-2-5-11-9(4-1)8-10-12(14-11)6-3-7-13-10/h1-2,4,8,11-13H,3,5-7H2.
What are the key properties of 2,3,4,4a,5a,6-hexahydro-1H-thiochromeno[3,2-b]pyridine?
2,3,4,4a,5a,6-hexahydro-1H-thiochromeno[3,2-b]pyridine has a molecular weight of 205.33 g/mol, XLogP of 2.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5a,6-hexahydro-1H-thiochromeno[3,2-b]pyridine is sourced from PubChem (CID 67133605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).