(1R,5R)-1-hexylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane

C14H27NS — CID 141010529

IUPAC(1R,5R)-1-hexylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCCCCCCS[C@]12CCC[C@H](CC1)N2C
InChIInChI=1S/C14H27NS/c1-3-4-5-6-12-16-14-10-7-8-13(9-11-14)15(14)2/h13H,3-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyOZQKVBZYXZGZAN-ZIAGYGMSSA-N
MW241.44 g/mol
LogP4.27
Rot. Bonds6

About (1R,5R)-1-hexylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane

(1R,5R)-1-hexylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 141010529) has the molecular formula C14H27NS and a molecular weight of 241.44 g/mol. Its IUPAC name is (1R,5R)-1-hexylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5R)-1-hexylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID141010529
Molecular FormulaC14H27NS
Molecular Weight241.44 g/mol
Exact Mass241.19
IUPAC Name(1R,5R)-1-hexylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCCCCCCS[C@]12CCC[C@H](CC1)N2C
InChIInChI=1S/C14H27NS/c1-3-4-5-6-12-16-14-10-7-8-13(9-11-14)15(14)2/h13H,3-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyOZQKVBZYXZGZAN-ZIAGYGMSSA-N
XLogP4.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1-hexylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5R)-1-hexylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane (CID 141010529) is (1R,5R)-1-hexylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5R)-1-hexylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5R)-1-hexylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane is CCCCCCS[C@]12CCC[C@H](CC1)N2C.
What is the InChIKey of (1R,5R)-1-hexylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is OZQKVBZYXZGZAN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H27NS/c1-3-4-5-6-12-16-14-10-7-8-13(9-11-14)15(14)2/h13H,3-12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (1R,5R)-1-hexylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane?
(1R,5R)-1-hexylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 241.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1-hexylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 141010529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).