2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

C17H20O2S — CID 171945875

IUPAC2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(c1ccc2c(c1)CCO2)C1CC2CCCC(C1)S2
InChIInChI=1S/C17H20O2S/c18-17(12-4-5-16-11(8-12)6-7-19-16)13-9-14-2-1-3-15(10-13)20-14/h4-5,8,13-15H,1-3,6-7,9-10H2
InChIKeyLAKNEIIPMPWTGN-UHFFFAOYSA-N
MW288.41 g/mol
LogP3.87
Rot. Bonds2

About 2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171945875) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171945875
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(c1ccc2c(c1)CCO2)C1CC2CCCC(C1)S2
InChIInChI=1S/C17H20O2S/c18-17(12-4-5-16-11(8-12)6-7-19-16)13-9-14-2-1-3-15(10-13)20-14/h4-5,8,13-15H,1-3,6-7,9-10H2
InChIKeyLAKNEIIPMPWTGN-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-azabicyclo[3.3.1]nonan-3-yl(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 171945869
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-3-yl)methanone
CID 116568338
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 171945871
3,4-dihydro-2H-chromen-6-yl(2,3-dihydro-1H-inden-2-yl)methanone
CID 106892569
2,3-dihydro-1-benzofuran-5-yl(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 62718081
2-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylic acid
CID 116918567
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946549
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide
CID 118096760
cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 43159932
N-cyclopropyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 71942700

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of 2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171945875) is 2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for 2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is O=C(c1ccc2c(c1)CCO2)C1CC2CCCC(C1)S2.
What is the InChIKey of 2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is LAKNEIIPMPWTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S/c18-17(12-4-5-16-11(8-12)6-7-19-16)13-9-14-2-1-3-15(10-13)20-14/h4-5,8,13-15H,1-3,6-7,9-10H2.
What are the key properties of 2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 288.41 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171945875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).