(3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one

C18H19NO4S — CID 2129982

IUPAC(3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
SMILESCc1ccc(C(=O)C[C@H](SCCO)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19NO4S/c1-13-2-4-14(5-3-13)17(21)12-18(24-11-10-20)15-6-8-16(9-7-15)19(22)23/h2-9,18,20H,10-12H2,1H3/t18-/m0/s1
InChIKeyZYIVCZZXBSQHPD-SFHVURJKSA-N
MW345.42 g/mol
LogP3.94
Rot. Bonds8

About (3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one

(3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one (PubChem CID 2129982) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name(3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
PubChem CID2129982
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
SMILESCc1ccc(C(=O)C[C@H](SCCO)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19NO4S/c1-13-2-4-14(5-3-13)17(21)12-18(24-11-10-20)15-6-8-16(9-7-15)19(22)23/h2-9,18,20H,10-12H2,1H3/t18-/m0/s1
InChIKeyZYIVCZZXBSQHPD-SFHVURJKSA-N
XLogP3.94
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-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-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 3904209
(3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 6977327
tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium
CID 102031562
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11279957
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593543
3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593538
ethanol;1-methyl-4-nitrobenzene
CID 91088173
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one?
The IUPAC name of (3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one (CID 2129982) is (3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for (3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one?
The canonical SMILES for (3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one is Cc1ccc(C(=O)C[C@H](SCCO)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one?
The InChIKey is ZYIVCZZXBSQHPD-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-2-4-14(5-3-13)17(21)12-18(24-11-10-20)15-6-8-16(9-7-15)19(22)23/h2-9,18,20H,10-12H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one?
(3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one has a molecular weight of 345.42 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 2129982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).