(7aS)-1,3a,7a-trimethyl-6-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine

C10H20N2S — CID 145242216

IUPAC(7aS)-1,3a,7a-trimethyl-6-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine
SMILESCN1CCC2(C)CCN(S)C[C@@]12C
InChIInChI=1S/C10H20N2S/c1-9-4-6-11(3)10(9,2)8-12(13)7-5-9/h13H,4-8H2,1-3H3/t9?,10-/m1/s1
InChIKeyMDMBPYBDMXBONT-QVDQXJPCSA-N
MW200.35 g/mol
LogP1.64
Rot. Bonds

About (7aS)-1,3a,7a-trimethyl-6-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine

(7aS)-1,3a,7a-trimethyl-6-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine (PubChem CID 145242216) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is (7aS)-1,3a,7a-trimethyl-6-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name(7aS)-1,3a,7a-trimethyl-6-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine
PubChem CID145242216
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Name(7aS)-1,3a,7a-trimethyl-6-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine
SMILESCN1CCC2(C)CCN(S)C[C@@]12C
InChIInChI=1S/C10H20N2S/c1-9-4-6-11(3)10(9,2)8-12(13)7-5-9/h13H,4-8H2,1-3H3/t9?,10-/m1/s1
InChIKeyMDMBPYBDMXBONT-QVDQXJPCSA-N
XLogP1.64
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 51.64
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

2,8a-Dimethyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine
CID 18685120
(8aS)-7-tert-butyl-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 57928889
(8aS)-2-tert-butyl-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine
CID 58683666
2-Tert-butyl-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine
CID 72390821
(8aS)-2-ethyl-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine
CID 89108367
(3aR,7aR)-2-tert-butyl-3a,5,7a-trimethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
CID 118531456
(3aR,7aR)-2,3a,5,7a-tetramethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
CID 118534905
8a-Methyl-2-propan-2-yl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine
CID 123199405
6-methyl-1-sulfanyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 123827832
(8aS)-2,8a-dimethyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine
CID 124086858
(8aR)-2,8a-dimethyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine
CID 124086909
(3aR,7aS)-1,3a,6,7a-tetramethyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine
CID 126565924

Frequently Asked Questions

What is the IUPAC name of (7aS)-1,3a,7a-trimethyl-6-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine?
The IUPAC name of (7aS)-1,3a,7a-trimethyl-6-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine (CID 145242216) is (7aS)-1,3a,7a-trimethyl-6-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for (7aS)-1,3a,7a-trimethyl-6-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for (7aS)-1,3a,7a-trimethyl-6-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine is CN1CCC2(C)CCN(S)C[C@@]12C.
What is the InChIKey of (7aS)-1,3a,7a-trimethyl-6-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine?
The InChIKey is MDMBPYBDMXBONT-QVDQXJPCSA-N. The full InChI is InChI=1S/C10H20N2S/c1-9-4-6-11(3)10(9,2)8-12(13)7-5-9/h13H,4-8H2,1-3H3/t9?,10-/m1/s1.
What are the key properties of (7aS)-1,3a,7a-trimethyl-6-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine?
(7aS)-1,3a,7a-trimethyl-6-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine has a molecular weight of 200.35 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-1,3a,7a-trimethyl-6-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 145242216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).