(2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

C16H19FOS — CID 171944984

IUPAC(2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCc1ccc(F)c(C(=O)C2CC3CCCC(C2)S3)c1
InChIInChI=1S/C16H19FOS/c1-10-5-6-15(17)14(7-10)16(18)11-8-12-3-2-4-13(9-11)19-12/h5-7,11-13H,2-4,8-9H2,1H3
InChIKeyNEBPWHOSAWGUIC-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.38
Rot. Bonds2

About (2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

(2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171944984) has the molecular formula C16H19FOS and a molecular weight of 278.39 g/mol. Its IUPAC name is (2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171944984
Molecular FormulaC16H19FOS
Molecular Weight278.39 g/mol
Exact Mass278.11
IUPAC Name(2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCc1ccc(F)c(C(=O)C2CC3CCCC(C2)S3)c1
InChIInChI=1S/C16H19FOS/c1-10-5-6-15(17)14(7-10)16(18)11-8-12-3-2-4-13(9-11)19-12/h5-7,11-13H,2-4,8-9H2,1H3
InChIKeyNEBPWHOSAWGUIC-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-fluoro-5-methylphenyl)-(3-methylsulfonylcyclohexyl)methanone
CID 115786050
(2-fluoro-5-methylphenyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171944974
azetidin-3-yl-(2-fluoro-5-methylphenyl)methanone
CID 116583692
cycloheptyl-(2-fluoro-4-methylphenyl)methanone
CID 115794872
8-azabicyclo[3.2.1]octan-3-yl-(2-fluoro-4-methylphenyl)methanone
CID 171944944
(2-fluoro-5-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787788
2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171939863
9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone
CID 171941524
(2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947293
cyclohexyl 2-fluoro-5-methylbenzoate
CID 62947219
(4-methoxy-3-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943461
(2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943261

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of (2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171944984) is (2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for (2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for (2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is Cc1ccc(F)c(C(=O)C2CC3CCCC(C2)S3)c1.
What is the InChIKey of (2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is NEBPWHOSAWGUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FOS/c1-10-5-6-15(17)14(7-10)16(18)11-8-12-3-2-4-13(9-11)19-12/h5-7,11-13H,2-4,8-9H2,1H3.
What are the key properties of (2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
(2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 278.39 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171944984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).