1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one

C18H24O4S — CID 171940638

IUPAC1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one
SMILESO=C(CCOCc1ccccc1)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C18H24O4S/c19-18(9-10-22-13-14-5-2-1-3-6-14)15-11-16-7-4-8-17(12-15)23(16,20)21/h1-3,5-6,15-17H,4,7-13H2
InChIKeySBOONPFZMQOCBY-UHFFFAOYSA-N
MW336.45 g/mol
LogP2.91
Rot. Bonds6

About 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one

1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one (PubChem CID 171940638) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one.

Molecular Properties

Compound Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one
PubChem CID171940638
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one
SMILESO=C(CCOCc1ccccc1)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C18H24O4S/c19-18(9-10-22-13-14-5-2-1-3-6-14)15-11-16-7-4-8-17(12-15)23(16,20)21/h1-3,5-6,15-17H,4,7-13H2
InChIKeySBOONPFZMQOCBY-UHFFFAOYSA-N
XLogP2.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939442
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methoxypropan-1-one
CID 171938203
9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940634
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one
CID 171949164
3-(3-phenylmethoxypropanoyl)oxolan-2-one
CID 14808515
8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963344
1-(3-phenylmethoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 122133029
2-phenylmethoxyethyl cyclopropanecarboxylate
CID 21489661
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372
benzyl 7-(4-phenylmethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949183
1-phenyl-4-phenylmethoxybutan-2-one
CID 134894703

Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one?
The IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one (CID 171940638) is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one.
What is the SMILES notation for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one?
The canonical SMILES for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one is O=C(CCOCc1ccccc1)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one?
The InChIKey is SBOONPFZMQOCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4S/c19-18(9-10-22-13-14-5-2-1-3-6-14)15-11-16-7-4-8-17(12-15)23(16,20)21/h1-3,5-6,15-17H,4,7-13H2.
What are the key properties of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one?
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one has a molecular weight of 336.45 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one is sourced from PubChem (CID 171940638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).