4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one

C16H16N2O4S — CID 101264509

IUPAC4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one
SMILESCC(=O)C(CSc1ccccn1)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O4S/c1-11(19)14(10-23-15-4-2-3-9-17-15)16(20)12-5-7-13(8-6-12)18(21)22/h2-9,14,16,20H,10H2,1H3
InChIKeyUPHUJWQNFBXPAP-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.02
Rot. Bonds7

About 4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one

4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one (PubChem CID 101264509) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one.

Molecular Properties

Compound Name4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one
PubChem CID101264509
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one
SMILESCC(=O)C(CSc1ccccn1)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O4S/c1-11(19)14(10-23-15-4-2-3-9-17-15)16(20)12-5-7-13(8-6-12)18(21)22/h2-9,14,16,20H,10H2,1H3
InChIKeyUPHUJWQNFBXPAP-UHFFFAOYSA-N
XLogP3.02
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one
CID 23244226
[1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate
CID 175053604
(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707
4-nitro-N'-(2-pyridin-2-ylsulfanylacetyl)benzohydrazide
CID 4173331
(2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide
CID 97030696
1-(4-nitrophenyl)-N-(2-pyridin-2-ylethyl)ethanamine
CID 43297299
2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine
CID 2817767
N-(2-fluoro-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 18077302
(3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one
CID 102383826
(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one?
The IUPAC name of 4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one (CID 101264509) is 4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one.
What is the SMILES notation for 4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one?
The canonical SMILES for 4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one is CC(=O)C(CSc1ccccn1)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one?
The InChIKey is UPHUJWQNFBXPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-11(19)14(10-23-15-4-2-3-9-17-15)16(20)12-5-7-13(8-6-12)18(21)22/h2-9,14,16,20H,10H2,1H3.
What are the key properties of 4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one?
4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one has a molecular weight of 332.38 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one is sourced from PubChem (CID 101264509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).