(4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone

C16H20O3S — CID 171946940

IUPAC(4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCCOc1ccc(C(=O)C2CC3CCC(C2)S3=O)cc1
InChIInChI=1S/C16H20O3S/c1-2-19-13-5-3-11(4-6-13)16(17)12-9-14-7-8-15(10-12)20(14)18/h3-6,12,14-15H,2,7-10H2,1H3
InChIKeyKKIZTLXUGRLTKF-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.96
Rot. Bonds4

About (4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone

(4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171946940) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is (4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171946940
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name(4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCCOc1ccc(C(=O)C2CC3CCC(C2)S3=O)cc1
InChIInChI=1S/C16H20O3S/c1-2-19-13-5-3-11(4-6-13)16(17)12-9-14-7-8-15(10-12)20(14)18/h3-6,12,14-15H,2,7-10H2,1H3
InChIKeyKKIZTLXUGRLTKF-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.96
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
[4-(difluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171940404
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone
CID 171946941
(4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171946948
(4-ethoxyphenyl)-(3-ethylcyclopentyl)methanone
CID 65407752
(4-ethoxyphenyl)-(oxolan-3-yl)methanone
CID 61272590
5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile
CID 171944124
(3,3-difluorocyclohexyl)-(4-ethoxyphenyl)methanone
CID 114215551
(4-ethoxyphenyl)-(5-methyloxolan-2-yl)methanone
CID 81330105
[(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone
CID 57453518
[3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171946466
(4-butoxyphenyl)-(3-methylcyclohexyl)methanone
CID 105106502

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171946940) is (4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone is CCOc1ccc(C(=O)C2CC3CCC(C2)S3=O)cc1.
What is the InChIKey of (4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is KKIZTLXUGRLTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-2-19-13-5-3-11(4-6-13)16(17)12-9-14-7-8-15(10-12)20(14)18/h3-6,12,14-15H,2,7-10H2,1H3.
What are the key properties of (4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
(4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 292.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171946940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).