4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid

C11H12BrNO4S — CID 18416890

IUPAC4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid
SMILESO=C(O)CCC(Sc1ccc(Br)cc1)C(=O)NO
InChIInChI=1S/C11H12BrNO4S/c12-7-1-3-8(4-2-7)18-9(11(16)13-17)5-6-10(14)15/h1-4,9,17H,5-6H2,(H,13,16)(H,14,15)
InChIKeyZOJVKQZSMGWXKI-UHFFFAOYSA-N
MW334.19 g/mol
LogP2.28
Rot. Bonds6

About 4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid

4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid (PubChem CID 18416890) has the molecular formula C11H12BrNO4S and a molecular weight of 334.19 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid
PubChem CID18416890
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid
SMILESO=C(O)CCC(Sc1ccc(Br)cc1)C(=O)NO
InChIInChI=1S/C11H12BrNO4S/c12-7-1-3-8(4-2-7)18-9(11(16)13-17)5-6-10(14)15/h1-4,9,17H,5-6H2,(H,13,16)(H,14,15)
InChIKeyZOJVKQZSMGWXKI-UHFFFAOYSA-N
XLogP2.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 82010497
3-[2-(4-bromophenyl)sulfanylpropanoyl-methylamino]propanoic acid
CID 119232893
2-(4-bromophenyl)sulfanyl-3-methoxypropanehydrazide
CID 103229934
(2R)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100535533
(3S)-3-(4-bromophenyl)sulfanylheptanoic acid
CID 129385929
(2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate
CID 7104134
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid
CID 82124810
methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate
CID 47265301
5-[(4-bromophenyl)methylamino]-4-hydroxypentanoic acid
CID 115122675
4-(4-chlorophenyl)sulfanylpentanoic acid
CID 62213263
4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid
CID 64896765

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid (CID 18416890) is 4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid is O=C(O)CCC(Sc1ccc(Br)cc1)C(=O)NO.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid?
The InChIKey is ZOJVKQZSMGWXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S/c12-7-1-3-8(4-2-7)18-9(11(16)13-17)5-6-10(14)15/h1-4,9,17H,5-6H2,(H,13,16)(H,14,15).
What are the key properties of 4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid?
4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid has a molecular weight of 334.19 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid is sourced from PubChem (CID 18416890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).