(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone

C16H20O4S — CID 171946941

IUPAC(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)cc1
InChIInChI=1S/C16H20O4S/c1-2-20-13-5-3-11(4-6-13)16(17)12-9-14-7-8-15(10-12)21(14,18)19/h3-6,12,14-15H,2,7-10H2,1H3
InChIKeyMGIRRPJWBHNYKX-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.62
Rot. Bonds4

About (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone (PubChem CID 171946941) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone
PubChem CID171946941
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)cc1
InChIInChI=1S/C16H20O4S/c1-2-20-13-5-3-11(4-6-13)16(17)12-9-14-7-8-15(10-12)21(14,18)19/h3-6,12,14-15H,2,7-10H2,1H3
InChIKeyMGIRRPJWBHNYKX-UHFFFAOYSA-N
XLogP2.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone with MolForge

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Related Compounds

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone
CID 171949343
(4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171946948
(4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171946940
(4-ethoxyphenyl)-(3-ethylcyclopentyl)methanone
CID 65407752
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-propan-2-ylphenyl)methanone
CID 171947850
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone
CID 171943279
(4-ethoxyphenyl)-(oxolan-3-yl)methanone
CID 61272590
(3,3-difluorocyclohexyl)-(4-ethoxyphenyl)methanone
CID 114215551
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone
CID 171947236
(4-ethoxyphenyl)-(5-methyloxolan-2-yl)methanone
CID 81330105
(4-butoxyphenyl)-(3-methylcyclohexyl)methanone
CID 105106502
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 171949843

Frequently Asked Questions

What is the IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone?
The IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone (CID 171946941) is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone.
What is the SMILES notation for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone?
The canonical SMILES for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)cc1.
What is the InChIKey of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone?
The InChIKey is MGIRRPJWBHNYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-2-20-13-5-3-11(4-6-13)16(17)12-9-14-7-8-15(10-12)21(14,18)19/h3-6,12,14-15H,2,7-10H2,1H3.
What are the key properties of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone?
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone has a molecular weight of 308.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 171946941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).