2-(2-aminoethylsulfanyl)-1,2,2-triphenylethanone

C22H21NOS — CID 66572226

IUPAC2-(2-aminoethylsulfanyl)-1,2,2-triphenylethanone
SMILESNCCSC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21NOS/c23-16-17-25-22(19-12-6-2-7-13-19,20-14-8-3-9-15-20)21(24)18-10-4-1-5-11-18/h1-15H,16-17,23H2
InChIKeyDZJWJRHSMMBHIJ-UHFFFAOYSA-N
MW347.48 g/mol
LogP4.51
Rot. Bonds7

About 2-(2-aminoethylsulfanyl)-1,2,2-triphenylethanone

2-(2-aminoethylsulfanyl)-1,2,2-triphenylethanone (PubChem CID 66572226) has the molecular formula C22H21NOS and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-1,2,2-triphenylethanone.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-1,2,2-triphenylethanone
PubChem CID66572226
Molecular FormulaC22H21NOS
Molecular Weight347.48 g/mol
Exact Mass347.13
IUPAC Name2-(2-aminoethylsulfanyl)-1,2,2-triphenylethanone
SMILESNCCSC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21NOS/c23-16-17-25-22(19-12-6-2-7-13-19,20-14-8-3-9-15-20)21(24)18-10-4-1-5-11-18/h1-15H,16-17,23H2
InChIKeyDZJWJRHSMMBHIJ-UHFFFAOYSA-N
XLogP4.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-1,2,2-triphenylethanone?
The IUPAC name of 2-(2-aminoethylsulfanyl)-1,2,2-triphenylethanone (CID 66572226) is 2-(2-aminoethylsulfanyl)-1,2,2-triphenylethanone.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-1,2,2-triphenylethanone?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-1,2,2-triphenylethanone is NCCSC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-1,2,2-triphenylethanone?
The InChIKey is DZJWJRHSMMBHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NOS/c23-16-17-25-22(19-12-6-2-7-13-19,20-14-8-3-9-15-20)21(24)18-10-4-1-5-11-18/h1-15H,16-17,23H2.
What are the key properties of 2-(2-aminoethylsulfanyl)-1,2,2-triphenylethanone?
2-(2-aminoethylsulfanyl)-1,2,2-triphenylethanone has a molecular weight of 347.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-1,2,2-triphenylethanone is sourced from PubChem (CID 66572226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).