5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one

C17H13NO3S — CID 144797795

IUPAC5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one
SMILESCC(=O)c1ccc(Sc2ccc3c(c2)CC(=NO)C3=O)cc1
InChIInChI=1S/C17H13NO3S/c1-10(19)11-2-4-13(5-3-11)22-14-6-7-15-12(8-14)9-16(18-21)17(15)20/h2-8,21H,9H2,1H3
InChIKeyQYRDBXAGPKQYDG-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.61
Rot. Bonds3

About 5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one

5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one (PubChem CID 144797795) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one.

Molecular Properties

Compound Name5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one
PubChem CID144797795
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one
SMILESCC(=O)c1ccc(Sc2ccc3c(c2)CC(=NO)C3=O)cc1
InChIInChI=1S/C17H13NO3S/c1-10(19)11-2-4-13(5-3-11)22-14-6-7-15-12(8-14)9-16(18-21)17(15)20/h2-8,21H,9H2,1H3
InChIKeyQYRDBXAGPKQYDG-UHFFFAOYSA-N
XLogP3.61
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-acetyloxyimino-1-oxo-3H-inden-5-yl)sulfanyl]benzenecarbothioic S-acid
CID 144797804
1-[4-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]ethanone
CID 43330702
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
(2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one
CID 24777654
2-hydroxyimino-5-morpholin-4-yl-3H-inden-1-one
CID 141128929
5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one
CID 141405012
(2E)-6-chloro-2-hydroxyimino-3H-inden-1-one
CID 91621228
1-[4-(4-iodophenyl)sulfanylphenyl]ethanone
CID 71026335
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160
tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 44622255
4-(4-acetylphenyl)sulfanylbenzenesulfonic acid
CID 172764103
(2Z)-2-hydroxyimino-6-propyl-3H-inden-1-one
CID 19710247

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one?
The IUPAC name of 5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one (CID 144797795) is 5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one.
What is the SMILES notation for 5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one?
The canonical SMILES for 5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one is CC(=O)c1ccc(Sc2ccc3c(c2)CC(=NO)C3=O)cc1.
What is the InChIKey of 5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one?
The InChIKey is QYRDBXAGPKQYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-10(19)11-2-4-13(5-3-11)22-14-6-7-15-12(8-14)9-16(18-21)17(15)20/h2-8,21H,9H2,1H3.
What are the key properties of 5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one?
5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one has a molecular weight of 311.36 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one is sourced from PubChem (CID 144797795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).