(2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

C16H19FO2S — CID 171947293

IUPAC(2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOc1cccc(F)c1C(=O)C1CC2CCCC(C1)S2
InChIInChI=1S/C16H19FO2S/c1-19-14-7-3-6-13(17)15(14)16(18)10-8-11-4-2-5-12(9-10)20-11/h3,6-7,10-12H,2,4-5,8-9H2,1H3
InChIKeyWKJZZFAOGRVNFY-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.08
Rot. Bonds3

About (2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

(2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171947293) has the molecular formula C16H19FO2S and a molecular weight of 294.39 g/mol. Its IUPAC name is (2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171947293
Molecular FormulaC16H19FO2S
Molecular Weight294.39 g/mol
Exact Mass294.11
IUPAC Name(2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOc1cccc(F)c1C(=O)C1CC2CCCC(C1)S2
InChIInChI=1S/C16H19FO2S/c1-19-14-7-3-6-13(17)15(14)16(18)10-8-11-4-2-5-12(9-10)20-11/h3,6-7,10-12H,2,4-5,8-9H2,1H3
InChIKeyWKJZZFAOGRVNFY-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943186
(3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947071
(4-methoxy-3-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943461
(2,6-dimethoxyphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171941073
cycloheptyl-(2,6-dimethoxyphenyl)methanone
CID 116810005
9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 171949300
(2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944984
3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946524
cyclobutyl-(2-fluoro-3-methoxyphenyl)methanone
CID 82807656
[3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940487
9H-fluoren-9-ylmethyl 7-(2-fluoro-6-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947299
N-[(1S,2S)-2-aminocyclopentyl]-2-fluoro-6-methoxybenzamide
CID 118308174

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of (2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171947293) is (2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for (2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for (2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is COc1cccc(F)c1C(=O)C1CC2CCCC(C1)S2.
What is the InChIKey of (2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is WKJZZFAOGRVNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO2S/c1-19-14-7-3-6-13(17)15(14)16(18)10-8-11-4-2-5-12(9-10)20-11/h3,6-7,10-12H,2,4-5,8-9H2,1H3.
What are the key properties of (2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
(2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 294.39 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171947293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).