(2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-3-one

C14H17ClNOS+ — CID 6934091

IUPAC(2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CC[NH+](CC2)[C@H]1CSc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNOS/c15-11-1-3-12(4-2-11)18-9-13-14(17)10-5-7-16(13)8-6-10/h1-4,10,13H,5-9H2/p+1/t13-/m0/s1
InChIKeyYZFHRTZIHJCXEI-ZDUSSCGKSA-O
MW282.82 g/mol
LogP1.68
Rot. Bonds3

About (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-3-one

(2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-3-one (PubChem CID 6934091) has the molecular formula C14H17ClNOS+ and a molecular weight of 282.82 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-3-one
PubChem CID6934091
Molecular FormulaC14H17ClNOS+
Molecular Weight282.82 g/mol
Exact Mass282.07
IUPAC Name(2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CC[NH+](CC2)[C@H]1CSc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNOS/c15-11-1-3-12(4-2-11)18-9-13-14(17)10-5-7-16(13)8-6-10/h1-4,10,13H,5-9H2/p+1/t13-/m0/s1
InChIKeyYZFHRTZIHJCXEI-ZDUSSCGKSA-O
XLogP1.68
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-3-one (CID 6934091) is (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-3-one is O=C1C2CC[NH+](CC2)[C@H]1CSc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-3-one?
The InChIKey is YZFHRTZIHJCXEI-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H16ClNOS/c15-11-1-3-12(4-2-11)18-9-13-14(17)10-5-7-16(13)8-6-10/h1-4,10,13H,5-9H2/p+1/t13-/m0/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-3-one?
(2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-3-one has a molecular weight of 282.82 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 6934091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).