(2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;bis((S)-N-(5-chloro-1-phenylpentylidene)-2-methylpropane-2-sulfinamide);ethane

C62H96Cl2N4O4S4 — CID 158066930

IUPAC(2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;bis((S)-N-(5-chloro-1-phenylpentylidene)-2-methylpropane-2-sulfinamide);ethane
SMILESCC.CC(C)(C)[S@](=O)N1CCCC[C@@H]1c1ccccc1.CC(C)(C)[S@](=O)N1CCCC[C@H]1c1ccccc1.CC(C)(C)[S@](=O)N=C(CCCCCl)c1ccccc1.CC(C)(C)[S@](=O)N=C(CCCCCl)c1ccccc1
InChIInChI=1S/2C15H22ClNOS.2C15H23NOS.C2H6/c2*1-15(2,3)19(18)17-14(11-7-8-12-16)13-9-5-4-6-10-13;2*1-15(2,3)18(17)16-12-8-7-11-14(16)13-9-5-4-6-10-13;1-2/h2*4-6,9-10H,7-8,11-12H2,1-3H3;2*4-6,9-10,14H,7-8,11-12H2,1-3H3;1-2H3/t2*19-;14-,18+;14-,18-;/m0010./s1
InChIKeyFLIOIQGRZNTGHH-AUTZTJHKSA-N
MW1160.65 g/mol
LogP17.07
Rot. Bonds16

About (2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;bis((S)-N-(5-chloro-1-phenylpentylidene)-2-methylpropane-2-sulfinamide);ethane

(2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;bis((S)-N-(5-chloro-1-phenylpentylidene)-2-methylpropane-2-sulfinamide);ethane (PubChem CID 158066930) has the molecular formula C62H96Cl2N4O4S4 and a molecular weight of 1160.65 g/mol. Its IUPAC name is (2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;bis((S)-N-(5-chloro-1-phenylpentylidene)-2-methylpropane-2-sulfinamide);ethane.

Molecular Properties

Compound Name(2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;bis((S)-N-(5-chloro-1-phenylpentylidene)-2-methylpropane-2-sulfinamide);ethane
PubChem CID158066930
Molecular FormulaC62H96Cl2N4O4S4
Molecular Weight1160.65 g/mol
Exact Mass1158.57
IUPAC Name(2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;bis((S)-N-(5-chloro-1-phenylpentylidene)-2-methylpropane-2-sulfinamide);ethane
SMILESCC.CC(C)(C)[S@](=O)N1CCCC[C@@H]1c1ccccc1.CC(C)(C)[S@](=O)N1CCCC[C@H]1c1ccccc1.CC(C)(C)[S@](=O)N=C(CCCCCl)c1ccccc1.CC(C)(C)[S@](=O)N=C(CCCCCl)c1ccccc1
InChIInChI=1S/2C15H22ClNOS.2C15H23NOS.C2H6/c2*1-15(2,3)19(18)17-14(11-7-8-12-16)13-9-5-4-6-10-13;2*1-15(2,3)18(17)16-12-8-7-11-14(16)13-9-5-4-6-10-13;1-2/h2*4-6,9-10H,7-8,11-12H2,1-3H3;2*4-6,9-10,14H,7-8,11-12H2,1-3H3;1-2H3/t2*19-;14-,18+;14-,18-;/m0010./s1
InChIKeyFLIOIQGRZNTGHH-AUTZTJHKSA-N
XLogP17.07
TPSA99.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001160.65
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;bis((S)-N-(5-chloro-1-phenylpentylidene)-2-methylpropane-2-sulfinamide);ethane?
The IUPAC name of (2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;bis((S)-N-(5-chloro-1-phenylpentylidene)-2-methylpropane-2-sulfinamide);ethane (CID 158066930) is (2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;bis((S)-N-(5-chloro-1-phenylpentylidene)-2-methylpropane-2-sulfinamide);ethane.
What is the SMILES notation for (2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;bis((S)-N-(5-chloro-1-phenylpentylidene)-2-methylpropane-2-sulfinamide);ethane?
The canonical SMILES for (2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;bis((S)-N-(5-chloro-1-phenylpentylidene)-2-methylpropane-2-sulfinamide);ethane is CC.CC(C)(C)[S@](=O)N1CCCC[C@@H]1c1ccccc1.CC(C)(C)[S@](=O)N1CCCC[C@H]1c1ccccc1.CC(C)(C)[S@](=O)N=C(CCCCCl)c1ccccc1.CC(C)(C)[S@](=O)N=C(CCCCCl)c1ccccc1.
What is the InChIKey of (2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;bis((S)-N-(5-chloro-1-phenylpentylidene)-2-methylpropane-2-sulfinamide);ethane?
The InChIKey is FLIOIQGRZNTGHH-AUTZTJHKSA-N. The full InChI is InChI=1S/2C15H22ClNOS.2C15H23NOS.C2H6/c2*1-15(2,3)19(18)17-14(11-7-8-12-16)13-9-5-4-6-10-13;2*1-15(2,3)18(17)16-12-8-7-11-14(16)13-9-5-4-6-10-13;1-2/h2*4-6,9-10H,7-8,11-12H2,1-3H3;2*4-6,9-10,14H,7-8,11-12H2,1-3H3;1-2H3/t2*19-;14-,18+;14-,18-;/m0010./s1.
What are the key properties of (2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;bis((S)-N-(5-chloro-1-phenylpentylidene)-2-methylpropane-2-sulfinamide);ethane?
(2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;bis((S)-N-(5-chloro-1-phenylpentylidene)-2-methylpropane-2-sulfinamide);ethane has a molecular weight of 1160.65 g/mol, XLogP of 17.07, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpiperidine;bis((S)-N-(5-chloro-1-phenylpentylidene)-2-methylpropane-2-sulfinamide);ethane is sourced from PubChem (CID 158066930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).