[(1S,3S,4S,5R,6R)-3-benzyl-2-tert-butyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octan-5-yl]oxy-phenoxymethanethione

C29H37NO2S — CID 151703262

IUPAC[(1S,3S,4S,5R,6R)-3-benzyl-2-tert-butyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octan-5-yl]oxy-phenoxymethanethione
SMILESCC(C)(C)N1[C@@H](Cc2ccccc2)[C@@H]2CC[C@H]1[C@@H](CC1CC1)[C@@H]2OC(=S)Oc1ccccc1
InChIInChI=1S/C29H37NO2S/c1-29(2,3)30-25-17-16-23(26(30)19-20-10-6-4-7-11-20)27(24(25)18-21-14-15-21)32-28(33)31-22-12-8-5-9-13-22/h4-13,21,23-27H,14-19H2,1-3H3/t23-,24+,25-,26-,27+/m0/s1
InChIKeyRFBBBNUSLAUIEU-PWTLFHGOSA-N
MW463.69 g/mol
LogP6.66
Rot. Bonds6

About [(1S,3S,4S,5R,6R)-3-benzyl-2-tert-butyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octan-5-yl]oxy-phenoxymethanethione

[(1S,3S,4S,5R,6R)-3-benzyl-2-tert-butyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octan-5-yl]oxy-phenoxymethanethione (PubChem CID 151703262) has the molecular formula C29H37NO2S and a molecular weight of 463.69 g/mol. Its IUPAC name is [(1S,3S,4S,5R,6R)-3-benzyl-2-tert-butyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octan-5-yl]oxy-phenoxymethanethione.

Molecular Properties

Compound Name[(1S,3S,4S,5R,6R)-3-benzyl-2-tert-butyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octan-5-yl]oxy-phenoxymethanethione
PubChem CID151703262
Molecular FormulaC29H37NO2S
Molecular Weight463.69 g/mol
Exact Mass463.25
IUPAC Name[(1S,3S,4S,5R,6R)-3-benzyl-2-tert-butyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octan-5-yl]oxy-phenoxymethanethione
SMILESCC(C)(C)N1[C@@H](Cc2ccccc2)[C@@H]2CC[C@H]1[C@@H](CC1CC1)[C@@H]2OC(=S)Oc1ccccc1
InChIInChI=1S/C29H37NO2S/c1-29(2,3)30-25-17-16-23(26(30)19-20-10-6-4-7-11-20)27(24(25)18-21-14-15-21)32-28(33)31-22-12-8-5-9-13-22/h4-13,21,23-27H,14-19H2,1-3H3/t23-,24+,25-,26-,27+/m0/s1
InChIKeyRFBBBNUSLAUIEU-PWTLFHGOSA-N
XLogP6.66
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.69
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3S,4S,5R,6R)-3-benzyl-2-tert-butyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octan-5-yl]oxy-phenoxymethanethione with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,5R,6R)-3-benzyl-2-tert-butyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octan-5-yl]oxy-phenoxymethanethione?
The IUPAC name of [(1S,3S,4S,5R,6R)-3-benzyl-2-tert-butyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octan-5-yl]oxy-phenoxymethanethione (CID 151703262) is [(1S,3S,4S,5R,6R)-3-benzyl-2-tert-butyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octan-5-yl]oxy-phenoxymethanethione.
What is the SMILES notation for [(1S,3S,4S,5R,6R)-3-benzyl-2-tert-butyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octan-5-yl]oxy-phenoxymethanethione?
The canonical SMILES for [(1S,3S,4S,5R,6R)-3-benzyl-2-tert-butyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octan-5-yl]oxy-phenoxymethanethione is CC(C)(C)N1[C@@H](Cc2ccccc2)[C@@H]2CC[C@H]1[C@@H](CC1CC1)[C@@H]2OC(=S)Oc1ccccc1.
What is the InChIKey of [(1S,3S,4S,5R,6R)-3-benzyl-2-tert-butyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octan-5-yl]oxy-phenoxymethanethione?
The InChIKey is RFBBBNUSLAUIEU-PWTLFHGOSA-N. The full InChI is InChI=1S/C29H37NO2S/c1-29(2,3)30-25-17-16-23(26(30)19-20-10-6-4-7-11-20)27(24(25)18-21-14-15-21)32-28(33)31-22-12-8-5-9-13-22/h4-13,21,23-27H,14-19H2,1-3H3/t23-,24+,25-,26-,27+/m0/s1.
What are the key properties of [(1S,3S,4S,5R,6R)-3-benzyl-2-tert-butyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octan-5-yl]oxy-phenoxymethanethione?
[(1S,3S,4S,5R,6R)-3-benzyl-2-tert-butyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octan-5-yl]oxy-phenoxymethanethione has a molecular weight of 463.69 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,5R,6R)-3-benzyl-2-tert-butyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octan-5-yl]oxy-phenoxymethanethione is sourced from PubChem (CID 151703262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).