(1S,3R,4R)-2-benzyl-3-(phenylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane

C20H23NS — CID 102413196

IUPAC(1S,3R,4R)-2-benzyl-3-(phenylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane
SMILESc1ccc(CN2[C@H]3CC[C@H](C3)[C@@H]2CSc2ccccc2)cc1
InChIInChI=1S/C20H23NS/c1-3-7-16(8-4-1)14-21-18-12-11-17(13-18)20(21)15-22-19-9-5-2-6-10-19/h1-10,17-18,20H,11-15H2/t17-,18+,20+/m1/s1
InChIKeyJUXOPOCVZHHZID-HBFSDRIKSA-N
MW309.48 g/mol
LogP4.83
Rot. Bonds5

About (1S,3R,4R)-2-benzyl-3-(phenylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane

(1S,3R,4R)-2-benzyl-3-(phenylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 102413196) has the molecular formula C20H23NS and a molecular weight of 309.48 g/mol. Its IUPAC name is (1S,3R,4R)-2-benzyl-3-(phenylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,3R,4R)-2-benzyl-3-(phenylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane
PubChem CID102413196
Molecular FormulaC20H23NS
Molecular Weight309.48 g/mol
Exact Mass309.16
IUPAC Name(1S,3R,4R)-2-benzyl-3-(phenylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane
SMILESc1ccc(CN2[C@H]3CC[C@H](C3)[C@@H]2CSc2ccccc2)cc1
InChIInChI=1S/C20H23NS/c1-3-7-16(8-4-1)14-21-18-12-11-17(13-18)20(21)15-22-19-9-5-2-6-10-19/h1-10,17-18,20H,11-15H2/t17-,18+,20+/m1/s1
InChIKeyJUXOPOCVZHHZID-HBFSDRIKSA-N
XLogP4.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-2-benzyl-3-(phenylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,3R,4R)-2-benzyl-3-(phenylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane (CID 102413196) is (1S,3R,4R)-2-benzyl-3-(phenylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,3R,4R)-2-benzyl-3-(phenylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,3R,4R)-2-benzyl-3-(phenylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane is c1ccc(CN2[C@H]3CC[C@H](C3)[C@@H]2CSc2ccccc2)cc1.
What is the InChIKey of (1S,3R,4R)-2-benzyl-3-(phenylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is JUXOPOCVZHHZID-HBFSDRIKSA-N. The full InChI is InChI=1S/C20H23NS/c1-3-7-16(8-4-1)14-21-18-12-11-17(13-18)20(21)15-22-19-9-5-2-6-10-19/h1-10,17-18,20H,11-15H2/t17-,18+,20+/m1/s1.
What are the key properties of (1S,3R,4R)-2-benzyl-3-(phenylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane?
(1S,3R,4R)-2-benzyl-3-(phenylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 309.48 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-2-benzyl-3-(phenylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 102413196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).