(1S,5R)-3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride

C15H22ClNOS — CID 68674284

IUPAC(1S,5R)-3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCOc1ccc(CSC2C[C@H]3CC[C@@H](C2)N3)cc1.Cl
InChIInChI=1S/C15H21NOS.ClH/c1-17-14-6-2-11(3-7-14)10-18-15-8-12-4-5-13(9-15)16-12;/h2-3,6-7,12-13,15-16H,4-5,8-10H2,1H3;1H/t12-,13+,15?;
InChIKeyOWISMTNJXIPGJQ-HLRVCSOFSA-N
MW299.87 g/mol
LogP3.63
Rot. Bonds4

About (1S,5R)-3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride

(1S,5R)-3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 68674284) has the molecular formula C15H22ClNOS and a molecular weight of 299.87 g/mol. Its IUPAC name is (1S,5R)-3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name(1S,5R)-3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID68674284
Molecular FormulaC15H22ClNOS
Molecular Weight299.87 g/mol
Exact Mass299.11
IUPAC Name(1S,5R)-3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCOc1ccc(CSC2C[C@H]3CC[C@@H](C2)N3)cc1.Cl
InChIInChI=1S/C15H21NOS.ClH/c1-17-14-6-2-11(3-7-14)10-18-15-8-12-4-5-13(9-15)16-12;/h2-3,6-7,12-13,15-16H,4-5,8-10H2,1H3;1H/t12-,13+,15?;
InChIKeyOWISMTNJXIPGJQ-HLRVCSOFSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of (1S,5R)-3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride (CID 68674284) is (1S,5R)-3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for (1S,5R)-3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for (1S,5R)-3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride is COc1ccc(CSC2C[C@H]3CC[C@@H](C2)N3)cc1.Cl.
What is the InChIKey of (1S,5R)-3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is OWISMTNJXIPGJQ-HLRVCSOFSA-N. The full InChI is InChI=1S/C15H21NOS.ClH/c1-17-14-6-2-11(3-7-14)10-18-15-8-12-4-5-13(9-15)16-12;/h2-3,6-7,12-13,15-16H,4-5,8-10H2,1H3;1H/t12-,13+,15?;.
What are the key properties of (1S,5R)-3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride?
(1S,5R)-3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 299.87 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 68674284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).