2-(3-fluoro-5-methoxyphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone

C17H21FO2S — CID 171940883

IUPAC2-(3-fluoro-5-methoxyphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESCOc1cc(F)cc(CC(=O)C2CC3CCCC(C2)S3)c1
InChIInChI=1S/C17H21FO2S/c1-20-14-6-11(5-13(18)10-14)7-17(19)12-8-15-3-2-4-16(9-12)21-15/h5-6,10,12,15-16H,2-4,7-9H2,1H3
InChIKeyVHVRCTHIWMTUPV-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.01
Rot. Bonds4

About 2-(3-fluoro-5-methoxyphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone

2-(3-fluoro-5-methoxyphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone (PubChem CID 171940883) has the molecular formula C17H21FO2S and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-(3-fluoro-5-methoxyphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluoro-5-methoxyphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
PubChem CID171940883
Molecular FormulaC17H21FO2S
Molecular Weight308.42 g/mol
Exact Mass308.12
IUPAC Name2-(3-fluoro-5-methoxyphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESCOc1cc(F)cc(CC(=O)C2CC3CCCC(C2)S3)c1
InChIInChI=1S/C17H21FO2S/c1-20-14-6-11(5-13(18)10-14)7-17(19)12-8-15-3-2-4-16(9-12)21-15/h5-6,10,12,15-16H,2-4,7-9H2,1H3
InChIKeyVHVRCTHIWMTUPV-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-Dimethoxyphenyl)thian-4-one
CID 57840763
2,6-Bis(4-methoxyphenyl)thian-4-one
CID 2884373
2,6-bis(2-methoxyphenyl)tetrahydro-4H-thiopyran-4-one
CID 2952153
2-[4-Fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58144550
2-[3-Methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58144792
7-Tert-butylsulfonyl-1-[4-fluoro-3-(trifluoromethoxy)phenyl]heptan-2-one
CID 58144902
1-[4-Fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145579
[2-(2-Fluoro-3-methoxyphenyl)-2,3-dihydrothiophen-5-yl]-(3-methoxyphenyl)methanone
CID 66584971
(4-Fluoro-3-methoxyphenyl)-[2-(3-methoxyphenyl)-2,3-dihydrothiophen-5-yl]methanone
CID 66585085
[2-(4-Fluoro-3-methoxyphenyl)-2,3-dihydrothiophen-5-yl]-(3-methoxyphenyl)methanone
CID 66585092
4-[2-Ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,2,6,6-tetramethylthiane-3,5-dione
CID 91406543
S-ethyl 3-(2-fluoro-5-methoxyphenyl)propanethioate
CID 91486082

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methoxyphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The IUPAC name of 2-(3-fluoro-5-methoxyphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone (CID 171940883) is 2-(3-fluoro-5-methoxyphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone.
What is the SMILES notation for 2-(3-fluoro-5-methoxyphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The canonical SMILES for 2-(3-fluoro-5-methoxyphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone is COc1cc(F)cc(CC(=O)C2CC3CCCC(C2)S3)c1.
What is the InChIKey of 2-(3-fluoro-5-methoxyphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The InChIKey is VHVRCTHIWMTUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO2S/c1-20-14-6-11(5-13(18)10-14)7-17(19)12-8-15-3-2-4-16(9-12)21-15/h5-6,10,12,15-16H,2-4,7-9H2,1H3.
What are the key properties of 2-(3-fluoro-5-methoxyphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
2-(3-fluoro-5-methoxyphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone has a molecular weight of 308.42 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methoxyphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone is sourced from PubChem (CID 171940883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).