4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid

C12H13BrO3S — CID 13420315

IUPAC4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid
SMILESCCSC(CC(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H13BrO3S/c1-2-17-11(12(15)16)7-10(14)8-4-3-5-9(13)6-8/h3-6,11H,2,7H2,1H3,(H,15,16)
InChIKeyVFFCCZWAJZVWAZ-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.23
Rot. Bonds6

About 4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid

4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid (PubChem CID 13420315) has the molecular formula C12H13BrO3S and a molecular weight of 317.20 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid
PubChem CID13420315
Molecular FormulaC12H13BrO3S
Molecular Weight317.20 g/mol
Exact Mass315.98
IUPAC Name4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid
SMILESCCSC(CC(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H13BrO3S/c1-2-17-11(12(15)16)7-10(14)8-4-3-5-9(13)6-8/h3-6,11H,2,7H2,1H3,(H,15,16)
InChIKeyVFFCCZWAJZVWAZ-UHFFFAOYSA-N
XLogP3.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid 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

3-amino-1-(3-bromophenyl)butan-1-one
CID 81462573
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
1-(3-bromophenyl)butan-1-one
CID 18417701
1-(3-bromophenyl)dodecan-1-one
CID 146009457
2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 14116647
1-(3-bromophenyl)-2-iodoethanone
CID 22380807
3-bromobenzoic acid;ethane
CID 143530590
1-(3-bromophenyl)-2-phenylsulfanylethanone
CID 43413344
1-(3-bromophenyl)-2-(propylamino)ethanone
CID 82102333
1-(3-bromophenyl)-2-tert-butylsulfanylethanone
CID 43218967
3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924246
4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413670

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid (CID 13420315) is 4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid is CCSC(CC(=O)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of 4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid?
The InChIKey is VFFCCZWAJZVWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3S/c1-2-17-11(12(15)16)7-10(14)8-4-3-5-9(13)6-8/h3-6,11H,2,7H2,1H3,(H,15,16).
What are the key properties of 4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid?
4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid has a molecular weight of 317.20 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 13420315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).