4-(2-benzylsulfanyl-4-fluorobenzoyl)piperidine-1-carbaldehyde

C20H20FNO2S — CID 86167398

IUPAC4-(2-benzylsulfanyl-4-fluorobenzoyl)piperidine-1-carbaldehyde
SMILESO=CN1CCC(C(=O)c2ccc(F)cc2SCc2ccccc2)CC1
InChIInChI=1S/C20H20FNO2S/c21-17-6-7-18(20(24)16-8-10-22(14-23)11-9-16)19(12-17)25-13-15-4-2-1-3-5-15/h1-7,12,14,16H,8-11,13H2
InChIKeyDGPVSDPTUMWDGY-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.17
Rot. Bonds6

About 4-(2-benzylsulfanyl-4-fluorobenzoyl)piperidine-1-carbaldehyde

4-(2-benzylsulfanyl-4-fluorobenzoyl)piperidine-1-carbaldehyde (PubChem CID 86167398) has the molecular formula C20H20FNO2S and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-(2-benzylsulfanyl-4-fluorobenzoyl)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-(2-benzylsulfanyl-4-fluorobenzoyl)piperidine-1-carbaldehyde
PubChem CID86167398
Molecular FormulaC20H20FNO2S
Molecular Weight357.45 g/mol
Exact Mass357.12
IUPAC Name4-(2-benzylsulfanyl-4-fluorobenzoyl)piperidine-1-carbaldehyde
SMILESO=CN1CCC(C(=O)c2ccc(F)cc2SCc2ccccc2)CC1
InChIInChI=1S/C20H20FNO2S/c21-17-6-7-18(20(24)16-8-10-22(14-23)11-9-16)19(12-17)25-13-15-4-2-1-3-5-15/h1-7,12,14,16H,8-11,13H2
InChIKeyDGPVSDPTUMWDGY-UHFFFAOYSA-N
XLogP4.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 10249506
1-(4-Fluorophenyl)-2-[4-(phenylsulfonyl)-1-piperidinyl]-ethanone
CID 9885279
2-(4-Benzenesulfonyl-piperidin-1-yl)-1-(2,4-difluoro-phenyl)-ethanone
CID 44387740
5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 45261136
2-(1-Benzylpiperidin-4-yl)thiochroman-4-one
CID 45487212
[2-[(4-Fluorophenyl)methylsulfanyl]phenyl]-morpholin-4-ylmethanone
CID 778212
6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one
CID 44327153
4-(4-Benzenesulfonyl-piperidin-1-yl)-1-(4-fluoro-phenyl)-butan-1-one
CID 11058213
6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 44327167
6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 45261141
6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one;hydrochloride
CID 45264959
2-(2-Methoxyethylthio)phenyl 4-benzylpiperidyl ketone
CID 2218441

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylsulfanyl-4-fluorobenzoyl)piperidine-1-carbaldehyde?
The IUPAC name of 4-(2-benzylsulfanyl-4-fluorobenzoyl)piperidine-1-carbaldehyde (CID 86167398) is 4-(2-benzylsulfanyl-4-fluorobenzoyl)piperidine-1-carbaldehyde.
What is the SMILES notation for 4-(2-benzylsulfanyl-4-fluorobenzoyl)piperidine-1-carbaldehyde?
The canonical SMILES for 4-(2-benzylsulfanyl-4-fluorobenzoyl)piperidine-1-carbaldehyde is O=CN1CCC(C(=O)c2ccc(F)cc2SCc2ccccc2)CC1.
What is the InChIKey of 4-(2-benzylsulfanyl-4-fluorobenzoyl)piperidine-1-carbaldehyde?
The InChIKey is DGPVSDPTUMWDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2S/c21-17-6-7-18(20(24)16-8-10-22(14-23)11-9-16)19(12-17)25-13-15-4-2-1-3-5-15/h1-7,12,14,16H,8-11,13H2.
What are the key properties of 4-(2-benzylsulfanyl-4-fluorobenzoyl)piperidine-1-carbaldehyde?
4-(2-benzylsulfanyl-4-fluorobenzoyl)piperidine-1-carbaldehyde has a molecular weight of 357.45 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylsulfanyl-4-fluorobenzoyl)piperidine-1-carbaldehyde is sourced from PubChem (CID 86167398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).