2-[hydroxy-(4-nitrophenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one

C17H15NO4S — CID 11209678

IUPAC2-[hydroxy-(4-nitrophenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one
SMILESC=C(C(=O)c1ccccc1SC)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO4S/c1-11(17(20)14-5-3-4-6-15(14)23-2)16(19)12-7-9-13(10-8-12)18(21)22/h3-10,16,19H,1H2,2H3
InChIKeyUITCRQGOZXJHFR-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.79
Rot. Bonds6

About 2-[hydroxy-(4-nitrophenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one

2-[hydroxy-(4-nitrophenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 11209678) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[hydroxy-(4-nitrophenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-[hydroxy-(4-nitrophenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID11209678
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name2-[hydroxy-(4-nitrophenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one
SMILESC=C(C(=O)c1ccccc1SC)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO4S/c1-11(17(20)14-5-3-4-6-15(14)23-2)16(19)12-7-9-13(10-8-12)18(21)22/h3-10,16,19H,1H2,2H3
InChIKeyUITCRQGOZXJHFR-UHFFFAOYSA-N
XLogP3.79
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 2-[hydroxy-(4-nitrophenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 2-[hydroxy-(4-nitrophenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one (CID 11209678) is 2-[hydroxy-(4-nitrophenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-[hydroxy-(4-nitrophenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 2-[hydroxy-(4-nitrophenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one is C=C(C(=O)c1ccccc1SC)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[hydroxy-(4-nitrophenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is UITCRQGOZXJHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-11(17(20)14-5-3-4-6-15(14)23-2)16(19)12-7-9-13(10-8-12)18(21)22/h3-10,16,19H,1H2,2H3.
What are the key properties of 2-[hydroxy-(4-nitrophenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one?
2-[hydroxy-(4-nitrophenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 329.38 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(4-nitrophenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 11209678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).