4-(1-adamantylsulfanyl)-2-phenylpyridine

C21H23NS — CID 15133267

IUPAC4-(1-adamantylsulfanyl)-2-phenylpyridine
SMILESc1ccc(-c2cc(SC34CC5CC(CC(C5)C3)C4)ccn2)cc1
InChIInChI=1S/C21H23NS/c1-2-4-18(5-3-1)20-11-19(6-7-22-20)23-21-12-15-8-16(13-21)10-17(9-15)14-21/h1-7,11,15-17H,8-10,12-14H2
InChIKeyRDNZAPGXZBBXIQ-UHFFFAOYSA-N
MW321.49 g/mol
LogP5.81
Rot. Bonds3

About 4-(1-adamantylsulfanyl)-2-phenylpyridine

4-(1-adamantylsulfanyl)-2-phenylpyridine (PubChem CID 15133267) has the molecular formula C21H23NS and a molecular weight of 321.49 g/mol. Its IUPAC name is 4-(1-adamantylsulfanyl)-2-phenylpyridine.

Molecular Properties

Compound Name4-(1-adamantylsulfanyl)-2-phenylpyridine
PubChem CID15133267
Molecular FormulaC21H23NS
Molecular Weight321.49 g/mol
Exact Mass321.16
IUPAC Name4-(1-adamantylsulfanyl)-2-phenylpyridine
SMILESc1ccc(-c2cc(SC34CC5CC(CC(C5)C3)C4)ccn2)cc1
InChIInChI=1S/C21H23NS/c1-2-4-18(5-3-1)20-11-19(6-7-22-20)23-21-12-15-8-16(13-21)10-17(9-15)14-21/h1-7,11,15-17H,8-10,12-14H2
InChIKeyRDNZAPGXZBBXIQ-UHFFFAOYSA-N
XLogP5.81
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.49
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylsulfanyl)-2-phenylpyridine?
The IUPAC name of 4-(1-adamantylsulfanyl)-2-phenylpyridine (CID 15133267) is 4-(1-adamantylsulfanyl)-2-phenylpyridine.
What is the SMILES notation for 4-(1-adamantylsulfanyl)-2-phenylpyridine?
The canonical SMILES for 4-(1-adamantylsulfanyl)-2-phenylpyridine is c1ccc(-c2cc(SC34CC5CC(CC(C5)C3)C4)ccn2)cc1.
What is the InChIKey of 4-(1-adamantylsulfanyl)-2-phenylpyridine?
The InChIKey is RDNZAPGXZBBXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NS/c1-2-4-18(5-3-1)20-11-19(6-7-22-20)23-21-12-15-8-16(13-21)10-17(9-15)14-21/h1-7,11,15-17H,8-10,12-14H2.
What are the key properties of 4-(1-adamantylsulfanyl)-2-phenylpyridine?
4-(1-adamantylsulfanyl)-2-phenylpyridine has a molecular weight of 321.49 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylsulfanyl)-2-phenylpyridine is sourced from PubChem (CID 15133267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).