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

C18H24O3S — CID 171941245

IUPAC(4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)cc1
InChIInChI=1S/C18H24O3S/c1-18(2,3)14-6-4-12(5-7-14)17(19)13-10-15-8-9-16(11-13)22(15,20)21/h4-7,13,15-16H,8-11H2,1-3H3
InChIKeyYGXNRUYOWSRNHY-UHFFFAOYSA-N
MW320.45 g/mol
LogP3.52
Rot. Bonds2

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

(4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171941245) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171941245
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name(4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)cc1
InChIInChI=1S/C18H24O3S/c1-18(2,3)14-6-4-12(5-7-14)17(19)13-10-15-8-9-16(11-13)22(15,20)21/h4-7,13,15-16H,8-11H2,1-3H3
InChIKeyYGXNRUYOWSRNHY-UHFFFAOYSA-N
XLogP3.52
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone
CID 171946941
(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)-[3-methyl-4-(trifluoromethyl)phenyl]methanone
CID 171949893
(4-aminocyclohexyl)-(4-tert-butylphenyl)methanone
CID 116557437
(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
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 171949677
(4-tert-butylphenyl)-(oxolan-2-yl)methanone
CID 43160044
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyridin-6-ylmethanone
CID 171945794

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171941245) is (4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone is CC(C)(C)c1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)cc1.
What is the InChIKey of (4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is YGXNRUYOWSRNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-18(2,3)14-6-4-12(5-7-14)17(19)13-10-15-8-9-16(11-13)22(15,20)21/h4-7,13,15-16H,8-11H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
(4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 320.45 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171941245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).