(1S,5R)-3-[4-(1-benzofuran-2-yl)phenyl]sulfanyl-8-methyl-8-azabicyclo[3.2.1]octane

C22H23NOS — CID 10193601

IUPAC(1S,5R)-3-[4-(1-benzofuran-2-yl)phenyl]sulfanyl-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CC(Sc1ccc(-c3cc4ccccc4o3)cc1)C2
InChIInChI=1S/C22H23NOS/c1-23-17-8-9-18(23)14-20(13-17)25-19-10-6-15(7-11-19)22-12-16-4-2-3-5-21(16)24-22/h2-7,10-12,17-18,20H,8-9,13-14H2,1H3/t17-,18+,20?
InChIKeyHYMHHWGFSCFLSL-UFRUDQCGSA-N
MW349.50 g/mol
LogP5.82
Rot. Bonds3

About (1S,5R)-3-[4-(1-benzofuran-2-yl)phenyl]sulfanyl-8-methyl-8-azabicyclo[3.2.1]octane

(1S,5R)-3-[4-(1-benzofuran-2-yl)phenyl]sulfanyl-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 10193601) has the molecular formula C22H23NOS and a molecular weight of 349.50 g/mol. Its IUPAC name is (1S,5R)-3-[4-(1-benzofuran-2-yl)phenyl]sulfanyl-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-[4-(1-benzofuran-2-yl)phenyl]sulfanyl-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID10193601
Molecular FormulaC22H23NOS
Molecular Weight349.50 g/mol
Exact Mass349.15
IUPAC Name(1S,5R)-3-[4-(1-benzofuran-2-yl)phenyl]sulfanyl-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CC(Sc1ccc(-c3cc4ccccc4o3)cc1)C2
InChIInChI=1S/C22H23NOS/c1-23-17-8-9-18(23)14-20(13-17)25-19-10-6-15(7-11-19)22-12-16-4-2-3-5-21(16)24-22/h2-7,10-12,17-18,20H,8-9,13-14H2,1H3/t17-,18+,20?
InChIKeyHYMHHWGFSCFLSL-UFRUDQCGSA-N
XLogP5.82
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[4-(1-benzofuran-2-yl)phenyl]sulfanyl-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-[4-(1-benzofuran-2-yl)phenyl]sulfanyl-8-methyl-8-azabicyclo[3.2.1]octane (CID 10193601) is (1S,5R)-3-[4-(1-benzofuran-2-yl)phenyl]sulfanyl-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-[4-(1-benzofuran-2-yl)phenyl]sulfanyl-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-[4-(1-benzofuran-2-yl)phenyl]sulfanyl-8-methyl-8-azabicyclo[3.2.1]octane is CN1[C@@H]2CC[C@H]1CC(Sc1ccc(-c3cc4ccccc4o3)cc1)C2.
What is the InChIKey of (1S,5R)-3-[4-(1-benzofuran-2-yl)phenyl]sulfanyl-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is HYMHHWGFSCFLSL-UFRUDQCGSA-N. The full InChI is InChI=1S/C22H23NOS/c1-23-17-8-9-18(23)14-20(13-17)25-19-10-6-15(7-11-19)22-12-16-4-2-3-5-21(16)24-22/h2-7,10-12,17-18,20H,8-9,13-14H2,1H3/t17-,18+,20?.
What are the key properties of (1S,5R)-3-[4-(1-benzofuran-2-yl)phenyl]sulfanyl-8-methyl-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-[4-(1-benzofuran-2-yl)phenyl]sulfanyl-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 349.50 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[4-(1-benzofuran-2-yl)phenyl]sulfanyl-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10193601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).