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

C16H20O3S — CID 171947013

IUPAC(3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCCOc1cccc(C(=O)C2CC3CCC(C2)S3=O)c1
InChIInChI=1S/C16H20O3S/c1-2-19-13-5-3-4-11(8-13)16(17)12-9-14-6-7-15(10-12)20(14)18/h3-5,8,12,14-15H,2,6-7,9-10H2,1H3
InChIKeyWJXQWTXDJVFTFI-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.96
Rot. Bonds4

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

(3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171947013) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is (3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171947013
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name(3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCCOc1cccc(C(=O)C2CC3CCC(C2)S3=O)c1
InChIInChI=1S/C16H20O3S/c1-2-19-13-5-3-4-11(8-13)16(17)12-9-14-6-7-15(10-12)20(14)18/h3-5,8,12,14-15H,2,6-7,9-10H2,1H3
InChIKeyWJXQWTXDJVFTFI-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

Analyze (3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone with MolForge

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Related Compounds

(4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171946940
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone
CID 171939107
(3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950874
[3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171946466
(3-ethoxyphenyl)-pyrrolidin-3-ylmethanone
CID 116568424
(3-ethoxyphenyl)-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171947025
(3-ethoxyphenyl)-piperidin-3-ylmethanone
CID 116548107
3-(3-methoxyphenoxy)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 171949392
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
[2-(aminomethyl)cyclopentyl]-(3-ethoxyphenyl)methanone
CID 116584431
(4-methylcyclohexyl)-(3-propoxyphenyl)methanone
CID 114975149
(3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940735

Frequently Asked Questions

What is the IUPAC name of (3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171947013) is (3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone is CCOc1cccc(C(=O)C2CC3CCC(C2)S3=O)c1.
What is the InChIKey of (3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is WJXQWTXDJVFTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-2-19-13-5-3-4-11(8-13)16(17)12-9-14-6-7-15(10-12)20(14)18/h3-5,8,12,14-15H,2,6-7,9-10H2,1H3.
What are the key properties of (3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
(3-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 (3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171947013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).