(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone

C24H34O2S — CID 171939516

IUPAC(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone
SMILESCc1cc2c(cc1C(=O)C1CC3CCCC(C1)S3=O)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H34O2S/c1-15-11-20-21(24(4,5)10-9-23(20,2)3)14-19(15)22(25)16-12-17-7-6-8-18(13-16)27(17)26/h11,14,16-18H,6-10,12-13H2,1-5H3
InChIKeyFXXVFMBZWGTMTP-UHFFFAOYSA-N
MW386.60 g/mol
LogP5.61
Rot. Bonds2

About (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone

(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone (PubChem CID 171939516) has the molecular formula C24H34O2S and a molecular weight of 386.60 g/mol. Its IUPAC name is (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone.

Molecular Properties

Compound Name(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone
PubChem CID171939516
Molecular FormulaC24H34O2S
Molecular Weight386.60 g/mol
Exact Mass386.23
IUPAC Name(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone
SMILESCc1cc2c(cc1C(=O)C1CC3CCCC(C1)S3=O)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H34O2S/c1-15-11-20-21(24(4,5)10-9-23(20,2)3)14-19(15)22(25)16-12-17-7-6-8-18(13-16)27(17)26/h11,14,16-18H,6-10,12-13H2,1-5H3
InChIKeyFXXVFMBZWGTMTP-UHFFFAOYSA-N
XLogP5.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.60
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone with MolForge

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Related Compounds

(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone
CID 171939510
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2,4,5-trimethylphenyl)methanone
CID 171947825
(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944446
[2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949801
(2-methyl-3-pyridinyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171950396
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone
CID 171948326
(3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944912
[4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949151
(6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171950643
cyclobutyl-(2,4,5-trimethylphenyl)methanone
CID 64989834
(4,4-dimethylcyclohexyl)-(2,4,5-trimethylphenyl)methanone
CID 65389610
[2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949426

Frequently Asked Questions

What is the IUPAC name of (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone?
The IUPAC name of (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone (CID 171939516) is (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone.
What is the SMILES notation for (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone?
The canonical SMILES for (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone is Cc1cc2c(cc1C(=O)C1CC3CCCC(C1)S3=O)C(C)(C)CCC2(C)C.
What is the InChIKey of (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone?
The InChIKey is FXXVFMBZWGTMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O2S/c1-15-11-20-21(24(4,5)10-9-23(20,2)3)14-19(15)22(25)16-12-17-7-6-8-18(13-16)27(17)26/h11,14,16-18H,6-10,12-13H2,1-5H3.
What are the key properties of (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone?
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone has a molecular weight of 386.60 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone is sourced from PubChem (CID 171939516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).