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

C17H22O3S — CID 171947850

IUPAC(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)cc1
InChIInChI=1S/C17H22O3S/c1-11(2)12-3-5-13(6-4-12)17(18)14-9-15-7-8-16(10-14)21(15,19)20/h3-6,11,14-16H,7-10H2,1-2H3
InChIKeyXMMXPVRICKSSOW-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.35
Rot. Bonds3

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

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-propan-2-ylphenyl)methanone (PubChem CID 171947850) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-propan-2-ylphenyl)methanone
PubChem CID171947850
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)cc1
InChIInChI=1S/C17H22O3S/c1-11(2)12-3-5-13(6-4-12)17(18)14-9-15-7-8-16(10-14)21(15,19)20/h3-6,11,14-16H,7-10H2,1-2H3
InChIKeyXMMXPVRICKSSOW-UHFFFAOYSA-N
XLogP3.35
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171941245
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 171941294
(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-ethoxyphenyl)methanone
CID 171946941
[3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947702
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone
CID 171949343
oxan-4-yl-(4-propan-2-ylphenyl)methanone
CID 62905290
(4-propan-2-ylphenyl)-pyrrolidin-3-ylmethanone
CID 83689928
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 171949843
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone
CID 171947236
(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-pyrazol-1-ylphenyl)methanone
CID 171948693

Frequently Asked Questions

What is the IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-propan-2-ylphenyl)methanone?
The IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-propan-2-ylphenyl)methanone (CID 171947850) is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-propan-2-ylphenyl)methanone is CC(C)c1ccc(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-propan-2-ylphenyl)methanone?
The InChIKey is XMMXPVRICKSSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-11(2)12-3-5-13(6-4-12)17(18)14-9-15-7-8-16(10-14)21(15,19)20/h3-6,11,14-16H,7-10H2,1-2H3.
What are the key properties of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-propan-2-ylphenyl)methanone?
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-propan-2-ylphenyl)methanone has a molecular weight of 306.43 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 171947850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).