3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C16H21FO2S — CID 171962234

IUPAC3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1ccc(CC2(O)CC3CCCC(C2)S3=O)cc1F
InChIInChI=1S/C16H21FO2S/c1-11-5-6-12(7-15(11)17)8-16(18)9-13-3-2-4-14(10-16)20(13)19/h5-7,13-14,18H,2-4,8-10H2,1H3
InChIKeyFSTPTJDAZLZJHT-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.87
Rot. Bonds2

About 3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171962234) has the molecular formula C16H21FO2S and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171962234
Molecular FormulaC16H21FO2S
Molecular Weight296.41 g/mol
Exact Mass296.12
IUPAC Name3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1ccc(CC2(O)CC3CCCC(C2)S3=O)cc1F
InChIInChI=1S/C16H21FO2S/c1-11-5-6-12(7-15(11)17)8-16(18)9-13-3-2-4-14(10-16)20(13)19/h5-7,13-14,18H,2-4,8-10H2,1H3
InChIKeyFSTPTJDAZLZJHT-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-fluoro-4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171962227
3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171955063
3-[(3-fluoro-4-methylphenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171962228
3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962136
8-oxo-3-[(4-phenylphenyl)methyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171959652
1-[(3,4-difluorophenyl)methyl]-3-methylcyclobutan-1-ol
CID 103564715
3-(2-methylnaphthalen-1-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963227
9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962220
3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171955064
3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171961352
cyclopropyl-[1-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxycyclohex-2-en-1-yl]methanone
CID 175942613
3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171958799

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171962234) is 3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is Cc1ccc(CC2(O)CC3CCCC(C2)S3=O)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is FSTPTJDAZLZJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO2S/c1-11-5-6-12(7-15(11)17)8-16(18)9-13-3-2-4-14(10-16)20(13)19/h5-7,13-14,18H,2-4,8-10H2,1H3.
What are the key properties of 3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 296.41 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171962234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).