(1S,9aR)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile

C11H16N2S — CID 101130318

IUPAC(1S,9aR)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile
SMILESCSC1=CCCN2CCC[C@H](C#N)[C@H]12
InChIInChI=1S/C11H16N2S/c1-14-10-5-3-7-13-6-2-4-9(8-12)11(10)13/h5,9,11H,2-4,6-7H2,1H3/t9-,11-/m1/s1
InChIKeyIFGOIFXGKWTPCE-MWLCHTKSSA-N
MW208.33 g/mol
LogP2.24
Rot. Bonds1

About (1S,9aR)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile

(1S,9aR)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile (PubChem CID 101130318) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is (1S,9aR)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile.

Molecular Properties

Compound Name(1S,9aR)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile
PubChem CID101130318
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name(1S,9aR)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile
SMILESCSC1=CCCN2CCC[C@H](C#N)[C@H]12
InChIInChI=1S/C11H16N2S/c1-14-10-5-3-7-13-6-2-4-9(8-12)11(10)13/h5,9,11H,2-4,6-7H2,1H3/t9-,11-/m1/s1
InChIKeyIFGOIFXGKWTPCE-MWLCHTKSSA-N
XLogP2.24
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,9aR)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile with MolForge

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Related Compounds

(4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline
CID 641986
(4aS,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline
CID 21575951
(1R,9aS)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile
CID 15511981
1-Cyclohex-2-en-1-yl-4-methylsulfanylpiperidine-4-carbonitrile
CID 114620005

Frequently Asked Questions

What is the IUPAC name of (1S,9aR)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile?
The IUPAC name of (1S,9aR)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile (CID 101130318) is (1S,9aR)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile.
What is the SMILES notation for (1S,9aR)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile?
The canonical SMILES for (1S,9aR)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile is CSC1=CCCN2CCC[C@H](C#N)[C@H]12.
What is the InChIKey of (1S,9aR)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile?
The InChIKey is IFGOIFXGKWTPCE-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H16N2S/c1-14-10-5-3-7-13-6-2-4-9(8-12)11(10)13/h5,9,11H,2-4,6-7H2,1H3/t9-,11-/m1/s1.
What are the key properties of (1S,9aR)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile?
(1S,9aR)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile has a molecular weight of 208.33 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9aR)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile is sourced from PubChem (CID 101130318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).