bis([4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane);tris(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol

C115H176N6O16S6 — CID 158051706

IUPACbis([4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane);tris(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol
SMILESC=S(=O)(c1ccc(C(C)(C)OC)cc1)N1CC2(C)CC1CC(C)(C)C2.C=S(=O)(c1ccc(C(C)(C)OC)cc1)N1CC2(C)CC1CC(C)(C)C2.CC(O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CC(O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CC(O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(C)(C)O)cc2)C1
InChIInChI=1S/2C21H33NO2S.C19H29NO3S.3C18H27NO3S/c2*1-19(2)12-17-13-21(5,14-19)15-22(17)25(7,23)18-10-8-16(9-11-18)20(3,4)24-6;1-17(2)10-15-11-19(5,12-17)13-20(15)24(22,23)16-8-6-14(7-9-16)18(3,4)21;3*1-13(20)14-5-7-16(8-6-14)23(21,22)19-12-18(4)10-15(19)9-17(2,3)11-18/h2*8-11,17H,7,12-15H2,1-6H3;6-9,15,21H,10-13H2,1-5H3;3*5-8,13,15,20H,9-12H2,1-4H3
InChIKeyFJOGWKHADHJETG-UHFFFAOYSA-N
MW2091.10 g/mol
LogP22.41
Rot. Bonds20

About bis([4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane);tris(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol

bis([4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane);tris(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol (PubChem CID 158051706) has the molecular formula C115H176N6O16S6 and a molecular weight of 2091.10 g/mol. Its IUPAC name is bis([4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane);tris(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol.

Molecular Properties

Compound Namebis([4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane);tris(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol
PubChem CID158051706
Molecular FormulaC115H176N6O16S6
Molecular Weight2091.10 g/mol
Exact Mass2089.15
IUPAC Namebis([4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane);tris(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol
SMILESC=S(=O)(c1ccc(C(C)(C)OC)cc1)N1CC2(C)CC1CC(C)(C)C2.C=S(=O)(c1ccc(C(C)(C)OC)cc1)N1CC2(C)CC1CC(C)(C)C2.CC(O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CC(O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CC(O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(C)(C)O)cc2)C1
InChIInChI=1S/2C21H33NO2S.C19H29NO3S.3C18H27NO3S/c2*1-19(2)12-17-13-21(5,14-19)15-22(17)25(7,23)18-10-8-16(9-11-18)20(3,4)24-6;1-17(2)10-15-11-19(5,12-17)13-20(15)24(22,23)16-8-6-14(7-9-16)18(3,4)21;3*1-13(20)14-5-7-16(8-6-14)23(21,22)19-12-18(4)10-15(19)9-17(2,3)11-18/h2*8-11,17H,7,12-15H2,1-6H3;6-9,15,21H,10-13H2,1-5H3;3*5-8,13,15,20H,9-12H2,1-4H3
InChIKeyFJOGWKHADHJETG-UHFFFAOYSA-N
XLogP22.41
TPSA289.52 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002091.10
LogP ≤ 522.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis([4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane);tris(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane);tris(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol?
The IUPAC name of bis([4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane);tris(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol (CID 158051706) is bis([4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane);tris(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol.
What is the SMILES notation for bis([4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane);tris(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol?
The canonical SMILES for bis([4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane);tris(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol is C=S(=O)(c1ccc(C(C)(C)OC)cc1)N1CC2(C)CC1CC(C)(C)C2.C=S(=O)(c1ccc(C(C)(C)OC)cc1)N1CC2(C)CC1CC(C)(C)C2.CC(O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CC(O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CC(O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(C)(C)O)cc2)C1.
What is the InChIKey of bis([4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane);tris(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol?
The InChIKey is FJOGWKHADHJETG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H33NO2S.C19H29NO3S.3C18H27NO3S/c2*1-19(2)12-17-13-21(5,14-19)15-22(17)25(7,23)18-10-8-16(9-11-18)20(3,4)24-6;1-17(2)10-15-11-19(5,12-17)13-20(15)24(22,23)16-8-6-14(7-9-16)18(3,4)21;3*1-13(20)14-5-7-16(8-6-14)23(21,22)19-12-18(4)10-15(19)9-17(2,3)11-18/h2*8-11,17H,7,12-15H2,1-6H3;6-9,15,21H,10-13H2,1-5H3;3*5-8,13,15,20H,9-12H2,1-4H3.
What are the key properties of bis([4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane);tris(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol?
bis([4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane);tris(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol has a molecular weight of 2091.10 g/mol, XLogP of 22.41, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane);tris(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol is sourced from PubChem (CID 158051706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).