6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C12H22N2S — CID 102678235

IUPAC6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC1CNC2CN(C3CCSCC3)CC2C1
InChIInChI=1S/C12H22N2S/c1-2-10-8-14(9-12(10)13-5-1)11-3-6-15-7-4-11/h10-13H,1-9H2
InChIKeyMKPGQRNFAWXYFH-UHFFFAOYSA-N
MW226.39 g/mol
LogP1.57
Rot. Bonds1

About 6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678235) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678235
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC1CNC2CN(C3CCSCC3)CC2C1
InChIInChI=1S/C12H22N2S/c1-2-10-8-14(9-12(10)13-5-1)11-3-6-15-7-4-11/h10-13H,1-9H2
InChIKeyMKPGQRNFAWXYFH-UHFFFAOYSA-N
XLogP1.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

6-cyclobutyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678458
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide
CID 102678774
6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678719
(4aS,7aS)-6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887131
6-(1-methylazepan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678465
6-(oxolan-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678402
6-(3,4-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678314
6-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678482
6-(4-ethylcycloheptyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678338
3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiolane 1,1-dioxide
CID 102678265
(4aS,7aS)-6-(1-phenylpiperidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 106820720
6-cycloheptyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 82931358

Frequently Asked Questions

What is the IUPAC name of 6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678235) is 6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is C1CNC2CN(C3CCSCC3)CC2C1.
What is the InChIKey of 6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is MKPGQRNFAWXYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-2-10-8-14(9-12(10)13-5-1)11-3-6-15-7-4-11/h10-13H,1-9H2.
What are the key properties of 6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 226.39 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).