(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone

C17H22O5S — CID 171949343

IUPAC(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)cc1
InChIInChI=1S/C17H22O5S/c1-21-8-9-22-14-4-2-12(3-5-14)17(18)13-10-15-6-7-16(11-13)23(15,19)20/h2-5,13,15-16H,6-11H2,1H3
InChIKeyAOFKLVAPIXJCHP-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.25
Rot. Bonds6

About (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone (PubChem CID 171949343) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone.

Molecular Properties

Compound Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone
PubChem CID171949343
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)cc1
InChIInChI=1S/C17H22O5S/c1-21-8-9-22-14-4-2-12(3-5-14)17(18)13-10-15-6-7-16(11-13)23(15,19)20/h2-5,13,15-16H,6-11H2,1H3
InChIKeyAOFKLVAPIXJCHP-UHFFFAOYSA-N
XLogP2.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone with MolForge

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Related Compounds

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone
CID 171946941
(4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171941245
(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-fluoro-3-methoxyphenyl)methanone
CID 171947261
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone
CID 171943279
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone
CID 171947236
(4-butoxyphenyl)-(3-methylcyclohexyl)methanone
CID 105106502
(3-ethylcyclohexyl)-(4-propoxyphenyl)methanone
CID 65402526
(1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone
CID 114971121
(4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171946948
2-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-2-methylpropan-1-one
CID 20659085
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl chloride
CID 141339492

Frequently Asked Questions

What is the IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone?
The IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone (CID 171949343) is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone.
What is the SMILES notation for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone?
The canonical SMILES for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone is COCCOc1ccc(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-(2-methoxyethoxy)phenyl]methanone?
The InChIKey is AOFKLVAPIXJCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S/c1-21-8-9-22-14-4-2-12(3-5-14)17(18)13-10-15-6-7-16(11-13)23(15,19)20/h2-5,13,15-16H,6-11H2,1H3.
What are the key properties of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone?
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone has a molecular weight of 338.43 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone is sourced from PubChem (CID 171949343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).