3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one

C22H21NOS — CID 2802790

IUPAC3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one
SMILESCc1ccc(C(CC(=O)c2ccccc2)Sc2ccccc2N)cc1
InChIInChI=1S/C22H21NOS/c1-16-11-13-18(14-12-16)22(25-21-10-6-5-9-19(21)23)15-20(24)17-7-3-2-4-8-17/h2-14,22H,15,23H2,1H3
InChIKeyQORMQKZPMKNGPB-UHFFFAOYSA-N
MW347.48 g/mol
LogP5.68
Rot. Bonds6

About 3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one

3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one (PubChem CID 2802790) has the molecular formula C22H21NOS and a molecular weight of 347.48 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one
PubChem CID2802790
Molecular FormulaC22H21NOS
Molecular Weight347.48 g/mol
Exact Mass347.13
IUPAC Name3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one
SMILESCc1ccc(C(CC(=O)c2ccccc2)Sc2ccccc2N)cc1
InChIInChI=1S/C22H21NOS/c1-16-11-13-18(14-12-16)22(25-21-10-6-5-9-19(21)23)15-20(24)17-7-3-2-4-8-17/h2-14,22H,15,23H2,1H3
InChIKeyQORMQKZPMKNGPB-UHFFFAOYSA-N
XLogP5.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.48
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Mls003106868
CID 300908
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Mls003106867
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Mls003107240
CID 308243
6-(4-isopropylphenyl)-6,12-dihydro-7H-indeno[2,1-c][1,5]benzothiazepin-7-one
CID 2911006
4-methyl-N-[2-(phenylthio)phenyl]benzamide
CID 970684
3-(2-Aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 2733066
3-(2-Aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 2733067
3-(2-Aminophenylthio)-1-(4-isobutylphenyl)-3-(3-nitrophenyl)propan-1-one
CID 2733068
6-(4-propylphenyl)-6,12-dihydro-5H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-one
CID 3716777
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CID 5350420

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one (CID 2802790) is 3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one is Cc1ccc(C(CC(=O)c2ccccc2)Sc2ccccc2N)cc1.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one?
The InChIKey is QORMQKZPMKNGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NOS/c1-16-11-13-18(14-12-16)22(25-21-10-6-5-9-19(21)23)15-20(24)17-7-3-2-4-8-17/h2-14,22H,15,23H2,1H3.
What are the key properties of 3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one?
3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one has a molecular weight of 347.48 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 2802790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).