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

C18H24O4S — CID 171949426

IUPAC[2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOC(OC)c1ccccc1C(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C18H24O4S/c1-21-18(22-2)16-9-4-3-8-15(16)17(19)12-10-13-6-5-7-14(11-12)23(13)20/h3-4,8-9,12-14,18H,5-7,10-11H2,1-2H3
InChIKeyPWJXQAAVZAHERD-UHFFFAOYSA-N
MW336.45 g/mol
LogP3.24
Rot. Bonds5

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

[2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171949426) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is [2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171949426
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Name[2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOC(OC)c1ccccc1C(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C18H24O4S/c1-21-18(22-2)16-9-4-3-8-15(16)17(19)12-10-13-6-5-7-14(11-12)23(13)20/h3-4,8-9,12-14,18H,5-7,10-11H2,1-2H3
InChIKeyPWJXQAAVZAHERD-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947801
(2-methyl-3-pyridinyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171950396
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 171949292
(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944446
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone
CID 171943287
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947804
2-(dimethoxymethyl)benzenecarbothioic S-acid
CID 21296747
cyclopropyl-(2-propan-2-ylphenyl)methanone
CID 53437883
[4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949151
1H-inden-2-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945951
cyclohexyl-(2-propan-2-ylphenyl)methanone
CID 146007151
[2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949801

Frequently Asked Questions

What is the IUPAC name of [2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of [2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171949426) is [2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for [2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for [2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is COC(OC)c1ccccc1C(=O)C1CC2CCCC(C1)S2=O.
What is the InChIKey of [2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is PWJXQAAVZAHERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4S/c1-21-18(22-2)16-9-4-3-8-15(16)17(19)12-10-13-6-5-7-14(11-12)23(13)20/h3-4,8-9,12-14,18H,5-7,10-11H2,1-2H3.
What are the key properties of [2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
[2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 336.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171949426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).