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

C21H16ClNO3S — CID 56678858

IUPAC3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)-3-phenylpropan-1-one
SMILESO=C(CC(Sc1ccc(Cl)cc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16ClNO3S/c22-17-8-12-19(13-9-17)27-21(16-4-2-1-3-5-16)14-20(24)15-6-10-18(11-7-15)23(25)26/h1-13,21H,14H2
InChIKeyOEMQTIRTFZWHRT-UHFFFAOYSA-N
MW397.88 g/mol
LogP6.35
Rot. Bonds7

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

3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)-3-phenylpropan-1-one (PubChem CID 56678858) has the molecular formula C21H16ClNO3S and a molecular weight of 397.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)-3-phenylpropan-1-one
PubChem CID56678858
Molecular FormulaC21H16ClNO3S
Molecular Weight397.88 g/mol
Exact Mass397.05
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)-3-phenylpropan-1-one
SMILESO=C(CC(Sc1ccc(Cl)cc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16ClNO3S/c22-17-8-12-19(13-9-17)27-21(16-4-2-1-3-5-16)14-20(24)15-6-10-18(11-7-15)23(25)26/h1-13,21H,14H2
InChIKeyOEMQTIRTFZWHRT-UHFFFAOYSA-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 3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)-3-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

Mls003106868
CID 300908
(E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 24959652
(E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962918
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 52945443
2-Bromo-1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone
CID 2767315
(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 57400292
(3Z)-6-chloro-3-[(3-nitrophenyl)methylidene]thiochromen-4-one
CID 5702967
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 52947876
1-{3-[(4-Chlorobenzenesulfonyl)methyl]-4-nitrophenyl}ethan-1-one
CID 1479237
1-(3-(((4-Chlorophenyl)sulfonyl)methyl)-4-nitrophenyl)-3-(dimethylamino)-2-propen-1-one
CID 5523581
(E)-1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-en-1-one
CID 52950172
(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 57403848

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)-3-phenylpropan-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)-3-phenylpropan-1-one (CID 56678858) is 3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)-3-phenylpropan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)-3-phenylpropan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)-3-phenylpropan-1-one is O=C(CC(Sc1ccc(Cl)cc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)-3-phenylpropan-1-one?
The InChIKey is OEMQTIRTFZWHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO3S/c22-17-8-12-19(13-9-17)27-21(16-4-2-1-3-5-16)14-20(24)15-6-10-18(11-7-15)23(25)26/h1-13,21H,14H2.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)-3-phenylpropan-1-one?
3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)-3-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 3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)-3-phenylpropan-1-one is sourced from PubChem (CID 56678858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).