4a,7a-dimethyl-6-propan-2-yl-1-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine

C12H24N2S — CID 145242197

IUPAC4a,7a-dimethyl-6-propan-2-yl-1-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCC(C)N1CC2(C)CCCN(S)C2(C)C1
InChIInChI=1S/C12H24N2S/c1-10(2)13-8-11(3)6-5-7-14(15)12(11,4)9-13/h10,15H,5-9H2,1-4H3
InChIKeyUMQZPYVEWLGGHB-UHFFFAOYSA-N
MW228.40 g/mol
LogP2.42
Rot. Bonds1

About 4a,7a-dimethyl-6-propan-2-yl-1-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine

4a,7a-dimethyl-6-propan-2-yl-1-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 145242197) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 4a,7a-dimethyl-6-propan-2-yl-1-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name4a,7a-dimethyl-6-propan-2-yl-1-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID145242197
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name4a,7a-dimethyl-6-propan-2-yl-1-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCC(C)N1CC2(C)CCCN(S)C2(C)C1
InChIInChI=1S/C12H24N2S/c1-10(2)13-8-11(3)6-5-7-14(15)12(11,4)9-13/h10,15H,5-9H2,1-4H3
InChIKeyUMQZPYVEWLGGHB-UHFFFAOYSA-N
XLogP2.42
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aS)-1,3a,6a-trimethyl-5-propan-2-yl-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole
CID 157157728
(3aR,6aR)-3a,5,6a-trimethyl-1-sulfanyl-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole
CID 145242260
3-methyl-1-propan-2-ylpiperidin-3-ol
CID 69087871
3-methyl-1-propan-2-ylazetidin-3-ol
CID 58334516
2-propan-2-yl-2-azaspiro[3.4]octane
CID 118357245
(3aR,6aS)-2-ethyl-3a,6a-dimethyl-5-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
CID 170578237
3,3-dimethyl-1-propan-2-ylpiperidine;4,4-dimethyl-1-propan-2-ylpiperidine
CID 165121785
6-propan-2-yl-1,6-diazaspiro[2.4]heptane
CID 155640500
3,3-dimethyl-1-propan-2-ylazepane
CID 58110344
2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane
CID 20781150
2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane;2,7-di(propan-2-yl)-2,7-diazaspiro[4.4]nonane
CID 163848476
3,3,4-trifluoro-4-methyl-1-propan-2-ylpyrrolidine
CID 159310583

Frequently Asked Questions

What is the IUPAC name of 4a,7a-dimethyl-6-propan-2-yl-1-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of 4a,7a-dimethyl-6-propan-2-yl-1-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine (CID 145242197) is 4a,7a-dimethyl-6-propan-2-yl-1-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for 4a,7a-dimethyl-6-propan-2-yl-1-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for 4a,7a-dimethyl-6-propan-2-yl-1-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine is CC(C)N1CC2(C)CCCN(S)C2(C)C1.
What is the InChIKey of 4a,7a-dimethyl-6-propan-2-yl-1-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is UMQZPYVEWLGGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-10(2)13-8-11(3)6-5-7-14(15)12(11,4)9-13/h10,15H,5-9H2,1-4H3.
What are the key properties of 4a,7a-dimethyl-6-propan-2-yl-1-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine?
4a,7a-dimethyl-6-propan-2-yl-1-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 228.40 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,7a-dimethyl-6-propan-2-yl-1-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 145242197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).