(6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline

C19H21NS — CID 6336338

IUPAC(6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
SMILESCSc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIInChI=1S/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+/m1/s1
InChIKeyYVKDUIAAPBKHMJ-MOPGFXCFSA-N
MW295.45 g/mol
LogP4.69
Rot. Bonds2

About (6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline

(6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline (PubChem CID 6336338) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is (6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name(6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
PubChem CID6336338
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC Name(6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
SMILESCSc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIInChI=1S/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+/m1/s1
InChIKeyYVKDUIAAPBKHMJ-MOPGFXCFSA-N
XLogP4.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline with MolForge

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Related Compounds

Pyrrolo(2,1-a)isoquinoline, 1,2,3,5,6,10b-hexahydro-6-(4-(methyl-11c-thio)phenyl)-, (6S,10bR)-
CID 449842
Mcn 4612
CID 135949
6-(4-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline
CID 146920
Mcn-5652, (+)-
CID 3036461
6-Phenyl-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline
CID 13202963
(6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 44281933
(10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride
CID 45263057
4-Benzyl-1-[4-(methylthio)benzyl]piperidine
CID 1377005
6-(2-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline
CID 13903199
Mcn-5652Z68
CID 146919
(6R,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride
CID 13202964
(6S,10bR)-6-(2-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13903183

Frequently Asked Questions

What is the IUPAC name of (6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?
The IUPAC name of (6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline (CID 6336338) is (6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline.
What is the SMILES notation for (6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?
The canonical SMILES for (6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline is CSc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1.
What is the InChIKey of (6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?
The InChIKey is YVKDUIAAPBKHMJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+/m1/s1.
What are the key properties of (6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?
(6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline has a molecular weight of 295.45 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline is sourced from PubChem (CID 6336338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).