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

C14H16ClNOS — CID 6934092

IUPAC(2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(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/t13-/m0/s1
InChIKeyYZFHRTZIHJCXEI-ZDUSSCGKSA-N
MW281.81 g/mol
LogP3.10
Rot. Bonds3

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

(2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 6934092) has the molecular formula C14H16ClNOS and a molecular weight of 281.81 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID6934092
Molecular FormulaC14H16ClNOS
Molecular Weight281.81 g/mol
Exact Mass281.06
IUPAC Name(2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(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/t13-/m0/s1
InChIKeyYZFHRTZIHJCXEI-ZDUSSCGKSA-N
XLogP3.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)sulfanylmethyl]-1-azabicyclo[2.2.2]octan-3-one
CID 2822094
(2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one
CID 129404690
2-[(4-chlorophenyl)sulfanylmethyl]azetidine
CID 115070934
5-[(4-chlorophenyl)sulfanylmethyl]-1,3-oxazolidin-2-one
CID 138992698
6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one
CID 78369133
4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine
CID 139746775
1-(3-aminopiperidin-1-yl)-2-(4-chlorophenyl)sulfanylethanone
CID 119379820
1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 172885507
2-(4-chlorophenyl)sulfanyl-N-(1-methylpiperidin-4-yl)acetamide
CID 53279584
2-[(4-chlorophenyl)sulfanylmethyl]-(1,2-15N2)1H-pyrazol-5-one
CID 71458813
3-(4-chlorophenyl)-1-cyclopropylpyrrolidine
CID 171633097
2-(4-chlorophenyl)sulfanyl-N-cyclododecylacetamide
CID 19203546

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azabicyclo[2.2.2]octan-3-one (CID 6934092) is (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azabicyclo[2.2.2]octan-3-one is O=C1C2CCN(CC2)[C@H]1CSc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is YZFHRTZIHJCXEI-ZDUSSCGKSA-N. 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/t13-/m0/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azabicyclo[2.2.2]octan-3-one?
(2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 281.81 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 6934092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).