[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methanethiol

C10H20NS+ — CID 11860483

IUPAC[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methanethiol
SMILESSC[C@H]1CCC[NH+]2CCCC[C@@H]12
InChIInChI=1S/C10H19NS/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/p+1/t9-,10+/m1/s1
InChIKeyIDJFQEVIICXDDP-ZJUUUORDSA-O
MW186.34 g/mol
LogP0.76
Rot. Bonds1

About [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methanethiol

[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methanethiol (PubChem CID 11860483) has the molecular formula C10H20NS+ and a molecular weight of 186.34 g/mol. Its IUPAC name is [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methanethiol.

Molecular Properties

Compound Name[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methanethiol
PubChem CID11860483
Molecular FormulaC10H20NS+
Molecular Weight186.34 g/mol
Exact Mass186.13
IUPAC Name[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methanethiol
SMILESSC[C@H]1CCC[NH+]2CCCC[C@@H]12
InChIInChI=1S/C10H19NS/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/p+1/t9-,10+/m1/s1
InChIKeyIDJFQEVIICXDDP-ZJUUUORDSA-O
XLogP0.76
TPSA4.44 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methanethiol?
The IUPAC name of [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methanethiol (CID 11860483) is [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methanethiol.
What is the SMILES notation for [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methanethiol?
The canonical SMILES for [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methanethiol is SC[C@H]1CCC[NH+]2CCCC[C@@H]12.
What is the InChIKey of [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methanethiol?
The InChIKey is IDJFQEVIICXDDP-ZJUUUORDSA-O. The full InChI is InChI=1S/C10H19NS/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/p+1/t9-,10+/m1/s1.
What are the key properties of [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methanethiol?
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methanethiol has a molecular weight of 186.34 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methanethiol is sourced from PubChem (CID 11860483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).