3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride

C15H22ClNOS — CID 68674287

IUPAC3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCOc1ccc(CSC2CC3CCC(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
InChIKeyOWISMTNJXIPGJQ-UHFFFAOYSA-N
MW299.87 g/mol
LogP3.63
Rot. Bonds4

About 3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride

3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 68674287) has the molecular formula C15H22ClNOS and a molecular weight of 299.87 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID68674287
Molecular FormulaC15H22ClNOS
Molecular Weight299.87 g/mol
Exact Mass299.11
IUPAC Name3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCOc1ccc(CSC2CC3CCC(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
InChIKeyOWISMTNJXIPGJQ-UHFFFAOYSA-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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Related Compounds

4-[(4-methoxyphenyl)methylsulfanyl]pyrazolidine
CID 10242740
5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one
CID 13332723
5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione
CID 54089668
(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride
CID 67585336
5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 154447826
(1S,5R)-3-(6-methoxynaphthalen-2-yl)oxy-8-azabicyclo[3.2.1]octane;hydrochloride
CID 66721903
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]acetamide;hydrochloride
CID 119753125
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride
CID 119765850
3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane
CID 19797265
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(4-methoxyphenyl)butan-2-yl]acetamide
CID 119721040
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 91643966
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide;hydrochloride
CID 119790202

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride (CID 68674287) is 3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride is COc1ccc(CSC2CC3CCC(C2)N3)cc1.Cl.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is OWISMTNJXIPGJQ-UHFFFAOYSA-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.
What are the key properties of 3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride?
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 3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 68674287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).