4-(3,5-dibromo-4-methoxyphenyl)-2-hexylsulfanyl-4-oxobutanoic acid

C17H22Br2O4S — CID 13420338

IUPAC4-(3,5-dibromo-4-methoxyphenyl)-2-hexylsulfanyl-4-oxobutanoic acid
SMILESCCCCCCSC(CC(=O)c1cc(Br)c(OC)c(Br)c1)C(=O)O
InChIInChI=1S/C17H22Br2O4S/c1-3-4-5-6-7-24-15(17(21)22)10-14(20)11-8-12(18)16(23-2)13(19)9-11/h8-9,15H,3-7,10H2,1-2H3,(H,21,22)
InChIKeyZNCNPRQZVVSWLN-UHFFFAOYSA-N
MW482.23 g/mol
LogP5.56
Rot. Bonds11

About 4-(3,5-dibromo-4-methoxyphenyl)-2-hexylsulfanyl-4-oxobutanoic acid

4-(3,5-dibromo-4-methoxyphenyl)-2-hexylsulfanyl-4-oxobutanoic acid (PubChem CID 13420338) has the molecular formula C17H22Br2O4S and a molecular weight of 482.23 g/mol. Its IUPAC name is 4-(3,5-dibromo-4-methoxyphenyl)-2-hexylsulfanyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,5-dibromo-4-methoxyphenyl)-2-hexylsulfanyl-4-oxobutanoic acid
PubChem CID13420338
Molecular FormulaC17H22Br2O4S
Molecular Weight482.23 g/mol
Exact Mass479.96
IUPAC Name4-(3,5-dibromo-4-methoxyphenyl)-2-hexylsulfanyl-4-oxobutanoic acid
SMILESCCCCCCSC(CC(=O)c1cc(Br)c(OC)c(Br)c1)C(=O)O
InChIInChI=1S/C17H22Br2O4S/c1-3-4-5-6-7-24-15(17(21)22)10-14(20)11-8-12(18)16(23-2)13(19)9-11/h8-9,15H,3-7,10H2,1-2H3,(H,21,22)
InChIKeyZNCNPRQZVVSWLN-UHFFFAOYSA-N
XLogP5.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.23
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 124527850
2-undecylsulfanylbutanoic acid
CID 175534549
2-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid
CID 13420315
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
(2R)-2-amino-2-(3-bromo-4-hexoxy-5-methoxyphenyl)acetic acid
CID 7139611
1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone
CID 43800136
2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid
CID 87060405
2-(2-acetyl-6-bromo-4-methoxycarbonylphenoxy)octanoic acid
CID 139561662
(2R)-2-(4-methoxyphenyl)sulfanyloctanoic acid
CID 129386650
2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid
CID 88835725

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dibromo-4-methoxyphenyl)-2-hexylsulfanyl-4-oxobutanoic acid?
The IUPAC name of 4-(3,5-dibromo-4-methoxyphenyl)-2-hexylsulfanyl-4-oxobutanoic acid (CID 13420338) is 4-(3,5-dibromo-4-methoxyphenyl)-2-hexylsulfanyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,5-dibromo-4-methoxyphenyl)-2-hexylsulfanyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3,5-dibromo-4-methoxyphenyl)-2-hexylsulfanyl-4-oxobutanoic acid is CCCCCCSC(CC(=O)c1cc(Br)c(OC)c(Br)c1)C(=O)O.
What is the InChIKey of 4-(3,5-dibromo-4-methoxyphenyl)-2-hexylsulfanyl-4-oxobutanoic acid?
The InChIKey is ZNCNPRQZVVSWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Br2O4S/c1-3-4-5-6-7-24-15(17(21)22)10-14(20)11-8-12(18)16(23-2)13(19)9-11/h8-9,15H,3-7,10H2,1-2H3,(H,21,22).
What are the key properties of 4-(3,5-dibromo-4-methoxyphenyl)-2-hexylsulfanyl-4-oxobutanoic acid?
4-(3,5-dibromo-4-methoxyphenyl)-2-hexylsulfanyl-4-oxobutanoic acid has a molecular weight of 482.23 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dibromo-4-methoxyphenyl)-2-hexylsulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 13420338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).