6-methyl-1-sulfanyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine

C8H16N2S — CID 123827832

IUPAC6-methyl-1-sulfanyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
SMILESCN1CCC2CCN(S)C2C1
InChIInChI=1S/C8H16N2S/c1-9-4-2-7-3-5-10(11)8(7)6-9/h7-8,11H,2-6H2,1H3
InChIKeyHBRVGYZUICYKFP-UHFFFAOYSA-N
MW172.30 g/mol
LogP0.86
Rot. Bonds

About 6-methyl-1-sulfanyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine

6-methyl-1-sulfanyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine (PubChem CID 123827832) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 6-methyl-1-sulfanyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name6-methyl-1-sulfanyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
PubChem CID123827832
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name6-methyl-1-sulfanyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
SMILESCN1CCC2CCN(S)C2C1
InChIInChI=1S/C8H16N2S/c1-9-4-2-7-3-5-10(11)8(7)6-9/h7-8,11H,2-6H2,1H3
InChIKeyHBRVGYZUICYKFP-UHFFFAOYSA-N
XLogP0.86
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-methyl-1-sulfanyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine 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

1-methyl-octahydro-1H-pyrrolo(2,3-c)pyridine
CID 68080074
rac-(3aR,7aS)-1-methyl-octahydro-1H-pyrrolo(2,3-c)pyridine hydrochloride
CID 92844998
6-Methyloctahydro-1H-pyrrolo[2,3-c]pyridine
CID 59170780
4-fluoro-1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 118906451
1-(2-fluoroethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 130629155
6-fluoro-1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 146438311
7-Ethyl-7-fluoro-2-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine
CID 156824604
(7R,8aS)-7-fluoro-2-(2-methylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 170657561
2-Methyloctahydropyrrolo[1,2-a]pyrazine
CID 21341045
3-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79931010
3-propan-2-yl-2-(3,3,3-trifluoropropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939255
3-propan-2-yl-2-(4,4,4-trifluorobutan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 105929791

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-sulfanyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The IUPAC name of 6-methyl-1-sulfanyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine (CID 123827832) is 6-methyl-1-sulfanyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 6-methyl-1-sulfanyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for 6-methyl-1-sulfanyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine is CN1CCC2CCN(S)C2C1.
What is the InChIKey of 6-methyl-1-sulfanyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The InChIKey is HBRVGYZUICYKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-9-4-2-7-3-5-10(11)8(7)6-9/h7-8,11H,2-6H2,1H3.
What are the key properties of 6-methyl-1-sulfanyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
6-methyl-1-sulfanyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine has a molecular weight of 172.30 g/mol, XLogP of 0.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-sulfanyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 123827832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).