[4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone

C19H26O3S — CID 171949151

IUPAC[4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCC(C)(C)Oc1ccc(C(=O)C2CC3CCCC(C2)S3=O)cc1
InChIInChI=1S/C19H26O3S/c1-19(2,3)22-15-9-7-13(8-10-15)18(20)14-11-16-5-4-6-17(12-14)23(16)21/h7-10,14,16-17H,4-6,11-12H2,1-3H3
InChIKeyJVYZGPCTMNPQKX-UHFFFAOYSA-N
MW334.48 g/mol
LogP4.13
Rot. Bonds3

About [4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone

[4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171949151) has the molecular formula C19H26O3S and a molecular weight of 334.48 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171949151
Molecular FormulaC19H26O3S
Molecular Weight334.48 g/mol
Exact Mass334.16
IUPAC Name[4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCC(C)(C)Oc1ccc(C(=O)C2CC3CCCC(C2)S3=O)cc1
InChIInChI=1S/C19H26O3S/c1-19(2,3)22-15-9-7-13(8-10-15)18(20)14-11-16-5-4-6-17(12-14)23(16)21/h7-10,14,16-17H,4-6,11-12H2,1-3H3
InChIKeyJVYZGPCTMNPQKX-UHFFFAOYSA-N
XLogP4.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone with MolForge

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Related Compounds

(4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171946940
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone
CID 171943287
[4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947685
[4-(difluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171940404
(3-fluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947393
benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949149
(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944446
(3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944912
tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949157
[2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171942628
(3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940588
(3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 114975308

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171949151) is [4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is CC(C)(C)Oc1ccc(C(=O)C2CC3CCCC(C2)S3=O)cc1.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is JVYZGPCTMNPQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3S/c1-19(2,3)22-15-9-7-13(8-10-15)18(20)14-11-16-5-4-6-17(12-14)23(16)21/h7-10,14,16-17H,4-6,11-12H2,1-3H3.
What are the key properties of [4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
[4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 334.48 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171949151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).