[4-[2-(4-fluorophenyl)sulfanylphenyl]-1-methylpiperidin-4-yl] hydrogen carbonate

C19H20FNO3S — CID 70546323

IUPAC[4-[2-(4-fluorophenyl)sulfanylphenyl]-1-methylpiperidin-4-yl] hydrogen carbonate
SMILESCN1CCC(OC(=O)O)(c2ccccc2Sc2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FNO3S/c1-21-12-10-19(11-13-21,24-18(22)23)16-4-2-3-5-17(16)25-15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,22,23)
InChIKeyKLABTSYLROIAPY-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.59
Rot. Bonds4

About [4-[2-(4-fluorophenyl)sulfanylphenyl]-1-methylpiperidin-4-yl] hydrogen carbonate

[4-[2-(4-fluorophenyl)sulfanylphenyl]-1-methylpiperidin-4-yl] hydrogen carbonate (PubChem CID 70546323) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is [4-[2-(4-fluorophenyl)sulfanylphenyl]-1-methylpiperidin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[2-(4-fluorophenyl)sulfanylphenyl]-1-methylpiperidin-4-yl] hydrogen carbonate
PubChem CID70546323
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name[4-[2-(4-fluorophenyl)sulfanylphenyl]-1-methylpiperidin-4-yl] hydrogen carbonate
SMILESCN1CCC(OC(=O)O)(c2ccccc2Sc2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FNO3S/c1-21-12-10-19(11-13-21,24-18(22)23)16-4-2-3-5-17(16)25-15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,22,23)
InChIKeyKLABTSYLROIAPY-UHFFFAOYSA-N
XLogP4.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 4-(4-fluoro-2-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 10915764
2-Fluoro-9-(1-methylpiperidin-4-YL)-9H-thioxanthen-9-OL
CID 20357486
3-Fluoro-9-(1-methylpiperidin-4-YL)-9H-thioxanthen-9-OL
CID 20357525
1-[3-(4-Fluorophenyl)sulfanylpropyl]-4-(4-methylphenyl)piperidin-4-ol
CID 21533480
N-phenylmethoxycarbonyl-4-[2-trifluoromethylthiophenyl]piperidine
CID 22622234
Tert-butyl 4-[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]-4-hydroxypiperidine-1-carboxylate
CID 68681704
Tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate
CID 68682046
Tert-butyl 4-[4-fluoro-2-(4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate
CID 68682118
Tert-butyl 4-[2-(4-fluoro-2-methylphenyl)sulfanyl-5-methylphenyl]-4-hydroxypiperidine-1-carboxylate
CID 68682546
Tert-butyl 4-hydroxy-4-[2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 68683142
Tert-butyl 4-[5-fluoro-2-(2-fluoro-4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate
CID 68683738
Tert-butyl 4-[5-fluoro-2-(4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate
CID 68683858

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluorophenyl)sulfanylphenyl]-1-methylpiperidin-4-yl] hydrogen carbonate?
The IUPAC name of [4-[2-(4-fluorophenyl)sulfanylphenyl]-1-methylpiperidin-4-yl] hydrogen carbonate (CID 70546323) is [4-[2-(4-fluorophenyl)sulfanylphenyl]-1-methylpiperidin-4-yl] hydrogen carbonate.
What is the SMILES notation for [4-[2-(4-fluorophenyl)sulfanylphenyl]-1-methylpiperidin-4-yl] hydrogen carbonate?
The canonical SMILES for [4-[2-(4-fluorophenyl)sulfanylphenyl]-1-methylpiperidin-4-yl] hydrogen carbonate is CN1CCC(OC(=O)O)(c2ccccc2Sc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[2-(4-fluorophenyl)sulfanylphenyl]-1-methylpiperidin-4-yl] hydrogen carbonate?
The InChIKey is KLABTSYLROIAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c1-21-12-10-19(11-13-21,24-18(22)23)16-4-2-3-5-17(16)25-15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,22,23).
What are the key properties of [4-[2-(4-fluorophenyl)sulfanylphenyl]-1-methylpiperidin-4-yl] hydrogen carbonate?
[4-[2-(4-fluorophenyl)sulfanylphenyl]-1-methylpiperidin-4-yl] hydrogen carbonate has a molecular weight of 361.44 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluorophenyl)sulfanylphenyl]-1-methylpiperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 70546323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).