(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one

C21H16ClNO3S — CID 7021259

IUPAC(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one
SMILESO=C(C[C@H](Sc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C21H16ClNO3S/c22-17-8-12-19(13-9-17)27-21(14-20(24)15-4-2-1-3-5-15)16-6-10-18(11-7-16)23(25)26/h1-13,21H,14H2/t21-/m0/s1
InChIKeyKHDDGRFZOGJREM-NRFANRHFSA-N
MW397.88 g/mol
LogP6.35
Rot. Bonds7

About (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one

(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one (PubChem CID 7021259) has the molecular formula C21H16ClNO3S and a molecular weight of 397.88 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one
PubChem CID7021259
Molecular FormulaC21H16ClNO3S
Molecular Weight397.88 g/mol
Exact Mass397.05
IUPAC Name(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one
SMILESO=C(C[C@H](Sc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C21H16ClNO3S/c22-17-8-12-19(13-9-17)27-21(14-20(24)15-4-2-1-3-5-15)16-6-10-18(11-7-16)23(25)26/h1-13,21H,14H2/t21-/m0/s1
InChIKeyKHDDGRFZOGJREM-NRFANRHFSA-N
XLogP6.35
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.88
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11279957
(3S)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 27017702
3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride
CID 10064016
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol
CID 170764570
(3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 6977327
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
(3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 2222825
2-(4-chlorophenyl)sulfanyl-2-phenylethanol
CID 16735964
(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one
CID 1183330
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
CID 46244525
3-(4-chlorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 11032650

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one?
The IUPAC name of (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one (CID 7021259) is (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one?
The canonical SMILES for (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one is O=C(C[C@H](Sc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one?
The InChIKey is KHDDGRFZOGJREM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H16ClNO3S/c22-17-8-12-19(13-9-17)27-21(14-20(24)15-4-2-1-3-5-15)16-6-10-18(11-7-16)23(25)26/h1-13,21H,14H2/t21-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one?
(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one has a molecular weight of 397.88 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 7021259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).