3-propan-2-ylsulfanyl-1-azabicyclo[2.2.2]octane-3-thiol

C10H19NS2 — CID 126761961

IUPAC3-propan-2-ylsulfanyl-1-azabicyclo[2.2.2]octane-3-thiol
SMILESCC(C)SC1(S)CN2CCC1CC2
InChIInChI=1S/C10H19NS2/c1-8(2)13-10(12)7-11-5-3-9(10)4-6-11/h8-9,12H,3-7H2,1-2H3
InChIKeyFTPHNMGTYZFPQJ-UHFFFAOYSA-N
MW217.40 g/mol
LogP2.48
Rot. Bonds2

About 3-propan-2-ylsulfanyl-1-azabicyclo[2.2.2]octane-3-thiol

3-propan-2-ylsulfanyl-1-azabicyclo[2.2.2]octane-3-thiol (PubChem CID 126761961) has the molecular formula C10H19NS2 and a molecular weight of 217.40 g/mol. Its IUPAC name is 3-propan-2-ylsulfanyl-1-azabicyclo[2.2.2]octane-3-thiol.

Molecular Properties

Compound Name3-propan-2-ylsulfanyl-1-azabicyclo[2.2.2]octane-3-thiol
PubChem CID126761961
Molecular FormulaC10H19NS2
Molecular Weight217.40 g/mol
Exact Mass217.10
IUPAC Name3-propan-2-ylsulfanyl-1-azabicyclo[2.2.2]octane-3-thiol
SMILESCC(C)SC1(S)CN2CCC1CC2
InChIInChI=1S/C10H19NS2/c1-8(2)13-10(12)7-11-5-3-9(10)4-6-11/h8-9,12H,3-7H2,1-2H3
InChIKeyFTPHNMGTYZFPQJ-UHFFFAOYSA-N
XLogP2.48
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 15643566
3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 11126763
2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid
CID 62399053
3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole]
CID 25000383
3-(aminomethyl)-N-(2-methylpropyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 65383711
[3-(4-propan-2-ylpiperidin-1-yl)-1-azabicyclo[2.2.2]octan-3-yl]methanamine
CID 103494661
N-methylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-imine
CID 137095060
3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 63703779
(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride
CID 76965955
S-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate
CID 97305558
S-[[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate
CID 97305557
(3R)-3-(chloromethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 42554392

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylsulfanyl-1-azabicyclo[2.2.2]octane-3-thiol?
The IUPAC name of 3-propan-2-ylsulfanyl-1-azabicyclo[2.2.2]octane-3-thiol (CID 126761961) is 3-propan-2-ylsulfanyl-1-azabicyclo[2.2.2]octane-3-thiol.
What is the SMILES notation for 3-propan-2-ylsulfanyl-1-azabicyclo[2.2.2]octane-3-thiol?
The canonical SMILES for 3-propan-2-ylsulfanyl-1-azabicyclo[2.2.2]octane-3-thiol is CC(C)SC1(S)CN2CCC1CC2.
What is the InChIKey of 3-propan-2-ylsulfanyl-1-azabicyclo[2.2.2]octane-3-thiol?
The InChIKey is FTPHNMGTYZFPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS2/c1-8(2)13-10(12)7-11-5-3-9(10)4-6-11/h8-9,12H,3-7H2,1-2H3.
What are the key properties of 3-propan-2-ylsulfanyl-1-azabicyclo[2.2.2]octane-3-thiol?
3-propan-2-ylsulfanyl-1-azabicyclo[2.2.2]octane-3-thiol has a molecular weight of 217.40 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylsulfanyl-1-azabicyclo[2.2.2]octane-3-thiol is sourced from PubChem (CID 126761961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).