1-(4-benzoyliodanuidylsulfanylphenyl)-2-hydroxyethanone

C15H12IO3S- — CID 163744070

IUPAC1-(4-benzoyliodanuidylsulfanylphenyl)-2-hydroxyethanone
SMILESO=C(CO)c1ccc(S[I-]C(=O)c2ccccc2)cc1
InChIInChI=1S/C15H12IO3S/c17-10-14(18)11-6-8-13(9-7-11)20-16-15(19)12-4-2-1-3-5-12/h1-9,17H,10H2/q-1
InChIKeyNOVKXTGISVYRCU-UHFFFAOYSA-N
MW399.23 g/mol
LogP-0.20
Rot. Bonds6

About 1-(4-benzoyliodanuidylsulfanylphenyl)-2-hydroxyethanone

1-(4-benzoyliodanuidylsulfanylphenyl)-2-hydroxyethanone (PubChem CID 163744070) has the molecular formula C15H12IO3S- and a molecular weight of 399.23 g/mol. Its IUPAC name is 1-(4-benzoyliodanuidylsulfanylphenyl)-2-hydroxyethanone.

Molecular Properties

Compound Name1-(4-benzoyliodanuidylsulfanylphenyl)-2-hydroxyethanone
PubChem CID163744070
Molecular FormulaC15H12IO3S-
Molecular Weight399.23 g/mol
Exact Mass398.96
IUPAC Name1-(4-benzoyliodanuidylsulfanylphenyl)-2-hydroxyethanone
SMILESO=C(CO)c1ccc(S[I-]C(=O)c2ccccc2)cc1
InChIInChI=1S/C15H12IO3S/c17-10-14(18)11-6-8-13(9-7-11)20-16-15(19)12-4-2-1-3-5-12/h1-9,17H,10H2/q-1
InChIKeyNOVKXTGISVYRCU-UHFFFAOYSA-N
XLogP-0.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(4-benzoyliodanuidylsulfanylphenyl)-2-hydroxyethanone 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

benzene;2-hydroxy-1-phenylethanone
CID 174663024
azane;2-hydroxy-1-phenylethanone
CID 161228887
butanoic acid;2-hydroxy-1-phenylethanone
CID 175969128
2-hydroxy-1-phenylethanone;2-methylpropane-1,2-diamine
CID 159852877
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1-[4-(2-fluoroacetyl)phenyl]-2-hydroxyethanone
CID 58149469
1-(4-aminophenyl)-2-hydroxyethanone
CID 19755805
4-(2-hydroxyacetyl)benzoyl chloride
CID 89280551
1-(4-phenacylsulfanylphenyl)propan-1-one
CID 82164519
1-[4-(4-bromophenyl)phenyl]-2-hydroxyethanone
CID 123191704
2-[2-[4-(2-hydroxyacetyl)phenyl]acetyl]benzoic acid
CID 148651840

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyliodanuidylsulfanylphenyl)-2-hydroxyethanone?
The IUPAC name of 1-(4-benzoyliodanuidylsulfanylphenyl)-2-hydroxyethanone (CID 163744070) is 1-(4-benzoyliodanuidylsulfanylphenyl)-2-hydroxyethanone.
What is the SMILES notation for 1-(4-benzoyliodanuidylsulfanylphenyl)-2-hydroxyethanone?
The canonical SMILES for 1-(4-benzoyliodanuidylsulfanylphenyl)-2-hydroxyethanone is O=C(CO)c1ccc(S[I-]C(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(4-benzoyliodanuidylsulfanylphenyl)-2-hydroxyethanone?
The InChIKey is NOVKXTGISVYRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IO3S/c17-10-14(18)11-6-8-13(9-7-11)20-16-15(19)12-4-2-1-3-5-12/h1-9,17H,10H2/q-1.
What are the key properties of 1-(4-benzoyliodanuidylsulfanylphenyl)-2-hydroxyethanone?
1-(4-benzoyliodanuidylsulfanylphenyl)-2-hydroxyethanone has a molecular weight of 399.23 g/mol, XLogP of -0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyliodanuidylsulfanylphenyl)-2-hydroxyethanone is sourced from PubChem (CID 163744070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).