[3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone

C16H21NO2S — CID 171946466

IUPAC[3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCN(C)c1cccc(C(=O)C2CC3CCC(C2)S3=O)c1
InChIInChI=1S/C16H21NO2S/c1-17(2)13-5-3-4-11(8-13)16(18)12-9-14-6-7-15(10-12)20(14)19/h3-5,8,12,14-15H,6-7,9-10H2,1-2H3
InChIKeyUTPVKWQRYCNONJ-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.62
Rot. Bonds3

About [3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone

[3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171946466) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171946466
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name[3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCN(C)c1cccc(C(=O)C2CC3CCC(C2)S3=O)c1
InChIInChI=1S/C16H21NO2S/c1-17(2)13-5-3-4-11(8-13)16(18)12-9-14-6-7-15(10-12)20(14)19/h3-5,8,12,14-15H,6-7,9-10H2,1-2H3
InChIKeyUTPVKWQRYCNONJ-UHFFFAOYSA-N
XLogP2.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947013
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone
CID 171939107
benzyl 3-[3-(dimethylamino)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946462
bis[3-(dimethylamino)phenyl]methanone
CID 14534104
N-cyclopropyl-3-(dimethylamino)-N-methylbenzamide
CID 110744271
1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile
CID 171948551
1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171945668
[3-(dimethylamino)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63762514
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
(5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950411
[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(dimethylamino)phenyl]methanone
CID 139028884
[3-(dimethylamino)phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 63104909

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of [3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171946466) is [3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for [3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for [3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone is CN(C)c1cccc(C(=O)C2CC3CCC(C2)S3=O)c1.
What is the InChIKey of [3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is UTPVKWQRYCNONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-17(2)13-5-3-4-11(8-13)16(18)12-9-14-6-7-15(10-12)20(14)19/h3-5,8,12,14-15H,6-7,9-10H2,1-2H3.
What are the key properties of [3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
[3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 291.42 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171946466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).