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

C16H20O4S — CID 171947236

IUPAC(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone
SMILESCOc1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)cc1C
InChIInChI=1S/C16H20O4S/c1-10-7-11(3-6-15(10)20-2)16(17)12-8-13-4-5-14(9-12)21(13,18)19/h3,6-7,12-14H,4-5,8-9H2,1-2H3
InChIKeyADVOBPAABFNWEH-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.54
Rot. Bonds3

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

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone (PubChem CID 171947236) 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-methoxy-3-methylphenyl)methanone.

Molecular Properties

Compound Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone
PubChem CID171947236
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone
SMILESCOc1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)cc1C
InChIInChI=1S/C16H20O4S/c1-10-7-11(3-6-15(10)20-2)16(17)12-8-13-4-5-14(9-12)21(13,18)19/h3,6-7,12-14H,4-5,8-9H2,1-2H3
InChIKeyADVOBPAABFNWEH-UHFFFAOYSA-N
XLogP2.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 171947261
(3-aminocyclobutyl)-(4-methoxy-3-methylphenyl)methanone
CID 116917663
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone
CID 171949893
4-(4-methoxy-3-methylbenzoyl)cyclohexan-1-one
CID 116920244
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 171949843
(4-methoxy-3-methylphenyl)-[4-(methylamino)cyclohexyl]methanone
CID 116917590
2,3-dihydro-1H-inden-2-yl-(4-methoxy-3-methylphenyl)methanone
CID 106892565
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone
CID 171949343
(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-ethoxyphenyl)methanone
CID 171946941
(3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947071
(9,9-dimethylfluoren-2-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171939533

Frequently Asked Questions

What is the IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone?
The IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone (CID 171947236) is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone.
What is the SMILES notation for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone?
The canonical SMILES for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone is COc1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)cc1C.
What is the InChIKey of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone?
The InChIKey is ADVOBPAABFNWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-10-7-11(3-6-15(10)20-2)16(17)12-8-13-4-5-14(9-12)21(13,18)19/h3,6-7,12-14H,4-5,8-9H2,1-2H3.
What are the key properties of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone?
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone has a molecular weight of 308.40 g/mol, XLogP of 2.54, 3 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-methoxy-3-methylphenyl)methanone is sourced from PubChem (CID 171947236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).