1-(4-phenylsulfanylphenyl)adamantane

C22H24S — CID 118102997

IUPAC1-(4-phenylsulfanylphenyl)adamantane
SMILESc1ccc(Sc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C22H24S/c1-2-4-20(5-3-1)23-21-8-6-19(7-9-21)22-13-16-10-17(14-22)12-18(11-16)15-22/h1-9,16-18H,10-15H2
InChIKeyHNQBAXSFPRZBAN-UHFFFAOYSA-N
MW320.50 g/mol
LogP6.31
Rot. Bonds3

About 1-(4-phenylsulfanylphenyl)adamantane

1-(4-phenylsulfanylphenyl)adamantane (PubChem CID 118102997) has the molecular formula C22H24S and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-(4-phenylsulfanylphenyl)adamantane.

Molecular Properties

Compound Name1-(4-phenylsulfanylphenyl)adamantane
PubChem CID118102997
Molecular FormulaC22H24S
Molecular Weight320.50 g/mol
Exact Mass320.16
IUPAC Name1-(4-phenylsulfanylphenyl)adamantane
SMILESc1ccc(Sc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C22H24S/c1-2-4-20(5-3-1)23-21-8-6-19(7-9-21)22-13-16-10-17(14-22)12-18(11-16)15-22/h1-9,16-18H,10-15H2
InChIKeyHNQBAXSFPRZBAN-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylsulfanylphenyl)adamantane?
The IUPAC name of 1-(4-phenylsulfanylphenyl)adamantane (CID 118102997) is 1-(4-phenylsulfanylphenyl)adamantane.
What is the SMILES notation for 1-(4-phenylsulfanylphenyl)adamantane?
The canonical SMILES for 1-(4-phenylsulfanylphenyl)adamantane is c1ccc(Sc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of 1-(4-phenylsulfanylphenyl)adamantane?
The InChIKey is HNQBAXSFPRZBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24S/c1-2-4-20(5-3-1)23-21-8-6-19(7-9-21)22-13-16-10-17(14-22)12-18(11-16)15-22/h1-9,16-18H,10-15H2.
What are the key properties of 1-(4-phenylsulfanylphenyl)adamantane?
1-(4-phenylsulfanylphenyl)adamantane has a molecular weight of 320.50 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylsulfanylphenyl)adamantane is sourced from PubChem (CID 118102997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).