1,3-bis(1-adamantyl)-1,3-bis[(4-chlorophenyl)methylsulfanyl]propan-2-one

C37H44Cl2OS2 — CID 54254439

IUPAC1,3-bis(1-adamantyl)-1,3-bis[(4-chlorophenyl)methylsulfanyl]propan-2-one
SMILESO=C(C(SCc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2)C(SCc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C37H44Cl2OS2/c38-31-5-1-23(2-6-31)21-41-34(36-15-25-9-26(16-36)11-27(10-25)17-36)33(40)35(42-22-24-3-7-32(39)8-4-24)37-18-28-12-29(19-37)14-30(13-28)20-37/h1-8,25-30,34-35H,9-22H2
InChIKeyQZADBTKWYOIDPY-UHFFFAOYSA-N
MW639.80 g/mol
LogP10.90
Rot. Bonds10

About 1,3-bis(1-adamantyl)-1,3-bis[(4-chlorophenyl)methylsulfanyl]propan-2-one

1,3-bis(1-adamantyl)-1,3-bis[(4-chlorophenyl)methylsulfanyl]propan-2-one (PubChem CID 54254439) has the molecular formula C37H44Cl2OS2 and a molecular weight of 639.80 g/mol. Its IUPAC name is 1,3-bis(1-adamantyl)-1,3-bis[(4-chlorophenyl)methylsulfanyl]propan-2-one.

Molecular Properties

Compound Name1,3-bis(1-adamantyl)-1,3-bis[(4-chlorophenyl)methylsulfanyl]propan-2-one
PubChem CID54254439
Molecular FormulaC37H44Cl2OS2
Molecular Weight639.80 g/mol
Exact Mass638.22
IUPAC Name1,3-bis(1-adamantyl)-1,3-bis[(4-chlorophenyl)methylsulfanyl]propan-2-one
SMILESO=C(C(SCc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2)C(SCc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C37H44Cl2OS2/c38-31-5-1-23(2-6-31)21-41-34(36-15-25-9-26(16-36)11-27(10-25)17-36)33(40)35(42-22-24-3-7-32(39)8-4-24)37-18-28-12-29(19-37)14-30(13-28)20-37/h1-8,25-30,34-35H,9-22H2
InChIKeyQZADBTKWYOIDPY-UHFFFAOYSA-N
XLogP10.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-adamantyl)-1,3-bis[(4-chlorophenyl)methylsulfanyl]propan-2-one?
The IUPAC name of 1,3-bis(1-adamantyl)-1,3-bis[(4-chlorophenyl)methylsulfanyl]propan-2-one (CID 54254439) is 1,3-bis(1-adamantyl)-1,3-bis[(4-chlorophenyl)methylsulfanyl]propan-2-one.
What is the SMILES notation for 1,3-bis(1-adamantyl)-1,3-bis[(4-chlorophenyl)methylsulfanyl]propan-2-one?
The canonical SMILES for 1,3-bis(1-adamantyl)-1,3-bis[(4-chlorophenyl)methylsulfanyl]propan-2-one is O=C(C(SCc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2)C(SCc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1,3-bis(1-adamantyl)-1,3-bis[(4-chlorophenyl)methylsulfanyl]propan-2-one?
The InChIKey is QZADBTKWYOIDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44Cl2OS2/c38-31-5-1-23(2-6-31)21-41-34(36-15-25-9-26(16-36)11-27(10-25)17-36)33(40)35(42-22-24-3-7-32(39)8-4-24)37-18-28-12-29(19-37)14-30(13-28)20-37/h1-8,25-30,34-35H,9-22H2.
What are the key properties of 1,3-bis(1-adamantyl)-1,3-bis[(4-chlorophenyl)methylsulfanyl]propan-2-one?
1,3-bis(1-adamantyl)-1,3-bis[(4-chlorophenyl)methylsulfanyl]propan-2-one has a molecular weight of 639.80 g/mol, XLogP of 10.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-adamantyl)-1,3-bis[(4-chlorophenyl)methylsulfanyl]propan-2-one is sourced from PubChem (CID 54254439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).