4-hydroxy-3-methylsulfanyl-4-(4-nitrophenyl)butan-2-one

C11H13NO4S — CID 71361770

IUPAC4-hydroxy-3-methylsulfanyl-4-(4-nitrophenyl)butan-2-one
SMILESCSC(C(C)=O)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4S/c1-7(13)11(17-2)10(14)8-3-5-9(6-4-8)12(15)16/h3-6,10-11,14H,1-2H3
InChIKeyZINJEKUTQOBCHT-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.95
Rot. Bonds5

About 4-hydroxy-3-methylsulfanyl-4-(4-nitrophenyl)butan-2-one

4-hydroxy-3-methylsulfanyl-4-(4-nitrophenyl)butan-2-one (PubChem CID 71361770) has the molecular formula C11H13NO4S and a molecular weight of 255.30 g/mol. Its IUPAC name is 4-hydroxy-3-methylsulfanyl-4-(4-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methylsulfanyl-4-(4-nitrophenyl)butan-2-one
PubChem CID71361770
Molecular FormulaC11H13NO4S
Molecular Weight255.30 g/mol
Exact Mass255.06
IUPAC Name4-hydroxy-3-methylsulfanyl-4-(4-nitrophenyl)butan-2-one
SMILESCSC(C(C)=O)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4S/c1-7(13)11(17-2)10(14)8-3-5-9(6-4-8)12(15)16/h3-6,10-11,14H,1-2H3
InChIKeyZINJEKUTQOBCHT-UHFFFAOYSA-N
XLogP1.95
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methylsulfanyl-4-(4-nitrophenyl)butan-2-one?
The IUPAC name of 4-hydroxy-3-methylsulfanyl-4-(4-nitrophenyl)butan-2-one (CID 71361770) is 4-hydroxy-3-methylsulfanyl-4-(4-nitrophenyl)butan-2-one.
What is the SMILES notation for 4-hydroxy-3-methylsulfanyl-4-(4-nitrophenyl)butan-2-one?
The canonical SMILES for 4-hydroxy-3-methylsulfanyl-4-(4-nitrophenyl)butan-2-one is CSC(C(C)=O)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-hydroxy-3-methylsulfanyl-4-(4-nitrophenyl)butan-2-one?
The InChIKey is ZINJEKUTQOBCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-7(13)11(17-2)10(14)8-3-5-9(6-4-8)12(15)16/h3-6,10-11,14H,1-2H3.
What are the key properties of 4-hydroxy-3-methylsulfanyl-4-(4-nitrophenyl)butan-2-one?
4-hydroxy-3-methylsulfanyl-4-(4-nitrophenyl)butan-2-one has a molecular weight of 255.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methylsulfanyl-4-(4-nitrophenyl)butan-2-one is sourced from PubChem (CID 71361770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).