benzyl (2S,4S)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate);benzyl (2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate);methane;methyl thiohypofluorite

C122H139F7N6O18S7 — CID 160616290

About benzyl (2S,4S)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate);benzyl (2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate);methane;methyl thiohypofluorite

benzyl (2S,4S)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate);benzyl (2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate);methane;methyl thiohypofluorite (PubChem CID 160616290) has the molecular formula C122H139F7N6O18S7 and a molecular weight of 2334.93 g/mol. Its IUPAC name is benzyl (2S,4S)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate);benzyl (2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate);methane;methyl thiohypofluorite.

Molecular Properties

• Compound Name: benzyl (2S,4S)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate);benzyl (2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate);methane;methyl thiohypofluorite
• PubChem CID: 160616290
• Molecular Formula: C122H139F7N6O18S7
• Molecular Weight: 2334.93 g/mol
• Exact Mass: 2332.81
• IUPAC Name: benzyl (2S,4S)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate);benzyl (2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate);methane;methyl thiohypofluorite
• SMILES: C.CS(=O)(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)C1.CS(=O)(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)C1.CS(=O)(=O)[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)C1.CSF.CS[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)C1.CS[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)C1.CS[C@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)C1
• InChI: InChI=1S/3C20H22FNO4S.3C20H22FNO2S.CH3FS.CH4/c3*1-27(24,25)18-11-12-22(19(13-18)16-7-9-17(21)10-8-16)20(23)26-14-15-5-3-2-4-6-15;3*1-25-18-11-12-22(19(13-18)16-7-9-17(21)10-8-16)20(23)24-14-15-5-3-2-4-6-15;1-3-2;/h3*2-10,18-19H,11-14H2,1H3;3*2-10,18-19H,11-14H2,1H3;1H3;1H4/t5*18-,19+;18-,19-;;/m110110../s1
• InChIKey: RGDDLLWZNMJCSL-YXQPXDHVSA-N
• XLogP: 28.10
• TPSA: 279.66 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2334.93
LogP ≤ 5	28.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate);benzyl (2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate);methane;methyl thiohypofluorite?

The IUPAC name of benzyl (2S,4S)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate);benzyl (2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate);methane;methyl thiohypofluorite (CID 160616290) is benzyl (2S,4S)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate);benzyl (2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate);methane;methyl thiohypofluorite.

What is the SMILES notation for benzyl (2S,4S)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate);benzyl (2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate);methane;methyl thiohypofluorite?

The canonical SMILES for benzyl (2S,4S)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate);benzyl (2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate);methane;methyl thiohypofluorite is C.CS(=O)(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)C1.CS(=O)(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)C1.CS(=O)(=O)[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)C1.CSF.CS[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)C1.CS[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)C1.CS[C@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)C1.

What is the InChIKey of benzyl (2S,4S)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate);benzyl (2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate);methane;methyl thiohypofluorite?

The InChIKey is RGDDLLWZNMJCSL-YXQPXDHVSA-N. The full InChI is InChI=1S/3C20H22FNO4S.3C20H22FNO2S.CH3FS.CH4/c3*1-27(24,25)18-11-12-22(19(13-18)16-7-9-17(21)10-8-16)20(23)26-14-15-5-3-2-4-6-15;3*1-25-18-11-12-22(19(13-18)16-7-9-17(21)10-8-16)20(23)24-14-15-5-3-2-4-6-15;1-3-2;/h3*2-10,18-19H,11-14H2,1H3;3*2-10,18-19H,11-14H2,1H3;1H3;1H4/t5*18-,19+;18-,19-;;/m110110../s1.

What are the key properties of benzyl (2S,4S)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate);benzyl (2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate);methane;methyl thiohypofluorite?

benzyl (2S,4S)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate);benzyl (2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate);methane;methyl thiohypofluorite has a molecular weight of 2334.93 g/mol, XLogP of 28.10, 24 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,4S)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate);benzyl (2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate);methane;methyl thiohypofluorite is sourced from PubChem (CID 160616290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).