1H-inden-2-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone

C18H20O2S — CID 171945951

IUPAC1H-inden-2-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(C1=Cc2ccccc2C1)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C18H20O2S/c19-18(14-8-12-4-1-2-5-13(12)9-14)15-10-16-6-3-7-17(11-15)21(16)20/h1-2,4-5,8,15-17H,3,6-7,9-11H2
InChIKeyDPNYQGMTIOYNGS-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.28
Rot. Bonds2

About 1H-inden-2-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone

1H-inden-2-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171945951) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 1H-inden-2-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name1H-inden-2-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171945951
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name1H-inden-2-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(C1=Cc2ccccc2C1)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C18H20O2S/c19-18(14-8-12-4-1-2-5-13(12)9-14)15-10-16-6-3-7-17(11-15)21(16)20/h1-2,4-5,8,15-17H,3,6-7,9-11H2
InChIKeyDPNYQGMTIOYNGS-UHFFFAOYSA-N
XLogP3.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone
CID 171943287
tert-butyl 3-(1H-indene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945947
cyclohexanecarboxylic acid;1H-indene-2-carboxylic acid
CID 175507946
1H-inden-2-yl(pyrrolidin-1-yl)methanone
CID 166438542
9H-fluoren-9-ylmethyl 3-(1H-indene-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945937
[2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949426
(2-methyl-3-pyridinyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171950396
[4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947685
(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)-(2,3,5-trifluorophenyl)methanone
CID 171948326
(3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944912
1H-inden-2-yl(7-tricyclo[5.3.1.03,9]undecanyl)methanone
CID 70326806

Frequently Asked Questions

What is the IUPAC name of 1H-inden-2-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of 1H-inden-2-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171945951) is 1H-inden-2-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for 1H-inden-2-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for 1H-inden-2-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is O=C(C1=Cc2ccccc2C1)C1CC2CCCC(C1)S2=O.
What is the InChIKey of 1H-inden-2-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is DPNYQGMTIOYNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c19-18(14-8-12-4-1-2-5-13(12)9-14)15-10-16-6-3-7-17(11-15)21(16)20/h1-2,4-5,8,15-17H,3,6-7,9-11H2.
What are the key properties of 1H-inden-2-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
1H-inden-2-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 300.42 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-inden-2-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171945951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).