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

C40H62N2O5S2 — CID 158853352

IUPAC[4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane;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.CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(C)(C)O)cc2)C1
InChIInChI=1S/C21H33NO2S.C19H29NO3S/c1-19(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/h8-11,17H,7,12-15H2,1-6H3;6-9,15,21H,10-13H2,1-5H3
InChIKeyIZSVHFZUPBROLB-UHFFFAOYSA-N
MW715.08 g/mol
LogP7.96
Rot. Bonds7

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

[4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol (PubChem CID 158853352) has the molecular formula C40H62N2O5S2 and a molecular weight of 715.08 g/mol. Its IUPAC name is [4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name[4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol
PubChem CID158853352
Molecular FormulaC40H62N2O5S2
Molecular Weight715.08 g/mol
Exact Mass714.41
IUPAC Name[4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane;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.CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(C)(C)O)cc2)C1
InChIInChI=1S/C21H33NO2S.C19H29NO3S/c1-19(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/h8-11,17H,7,12-15H2,1-6H3;6-9,15,21H,10-13H2,1-5H3
InChIKeyIZSVHFZUPBROLB-UHFFFAOYSA-N
XLogP7.96
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.08
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol?
The IUPAC name of [4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol (CID 158853352) is [4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane;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 [4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol?
The canonical SMILES for [4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane;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.CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(C)(C)O)cc2)C1.
What is the InChIKey of [4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol?
The InChIKey is IZSVHFZUPBROLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2S.C19H29NO3S/c1-19(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/h8-11,17H,7,12-15H2,1-6H3;6-9,15,21H,10-13H2,1-5H3.
What are the key properties of [4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol?
[4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol has a molecular weight of 715.08 g/mol, XLogP of 7.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol is sourced from PubChem (CID 158853352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).