1-[4-[2-aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone

C23H23NOS — CID 57326676

IUPAC1-[4-[2-aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H23NOS/c1-18(25)19-12-14-22(15-13-19)23(26-17-16-24,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15H,16-17,24H2,1H3
InChIKeyDZFYZDOPDLNQGE-UHFFFAOYSA-N
MW361.51 g/mol
LogP4.87
Rot. Bonds7

About 1-[4-[2-aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone

1-[4-[2-aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone (PubChem CID 57326676) has the molecular formula C23H23NOS and a molecular weight of 361.51 g/mol. Its IUPAC name is 1-[4-[2-aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone
PubChem CID57326676
Molecular FormulaC23H23NOS
Molecular Weight361.51 g/mol
Exact Mass361.15
IUPAC Name1-[4-[2-aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H23NOS/c1-18(25)19-12-14-22(15-13-19)23(26-17-16-24,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15H,16-17,24H2,1H3
InChIKeyDZFYZDOPDLNQGE-UHFFFAOYSA-N
XLogP4.87
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone (CID 57326676) is 1-[4-[2-aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone is CC(=O)c1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[4-[2-aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone?
The InChIKey is DZFYZDOPDLNQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NOS/c1-18(25)19-12-14-22(15-13-19)23(26-17-16-24,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15H,16-17,24H2,1H3.
What are the key properties of 1-[4-[2-aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone?
1-[4-[2-aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone has a molecular weight of 361.51 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone is sourced from PubChem (CID 57326676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).