2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid

C15H18O4S — CID 13476430

IUPAC2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
SMILESCC(=O)SC(CC(=O)c1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C15H18O4S/c1-9(2)11-4-6-12(7-5-11)13(17)8-14(15(18)19)20-10(3)16/h4-7,9,14H,8H2,1-3H3,(H,18,19)
InChIKeyDPOOHSLGCRABPP-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.12
Rot. Bonds6

About 2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid

2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid (PubChem CID 13476430) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
PubChem CID13476430
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
SMILESCC(=O)SC(CC(=O)c1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C15H18O4S/c1-9(2)11-4-6-12(7-5-11)13(17)8-14(15(18)19)20-10(3)16/h4-7,9,14H,8H2,1-3H3,(H,18,19)
InChIKeyDPOOHSLGCRABPP-UHFFFAOYSA-N
XLogP3.12
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid
CID 13276500
2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid
CID 13476437
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 14116647
(2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 680060
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid
CID 146004506
1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
S-(3-oxo-1,3-diphenylpropyl) ethanethioate
CID 46859202
4-methyl-1-(4-propan-2-ylphenyl)pentan-1-one
CID 43625084
S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate
CID 54590097
2-(2-methylpropylsulfanyl)-1-(4-propan-2-ylphenyl)ethanone
CID 43412801

Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The IUPAC name of 2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid (CID 13476430) is 2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid.
What is the SMILES notation for 2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The canonical SMILES for 2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid is CC(=O)SC(CC(=O)c1ccc(C(C)C)cc1)C(=O)O.
What is the InChIKey of 2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The InChIKey is DPOOHSLGCRABPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-9(2)11-4-6-12(7-5-11)13(17)8-14(15(18)19)20-10(3)16/h4-7,9,14H,8H2,1-3H3,(H,18,19).
What are the key properties of 2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid has a molecular weight of 294.37 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid is sourced from PubChem (CID 13476430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).