4-benzylsulfanyl-2-oxobutanoic acid

C11H12O3S — CID 66780181

IUPAC4-benzylsulfanyl-2-oxobutanoic acid
SMILESO=C(O)C(=O)CCSCc1ccccc1
InChIInChI=1S/C11H12O3S/c12-10(11(13)14)6-7-15-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)
InChIKeyLCCOKUFUQPHERK-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.96
Rot. Bonds6

About 4-benzylsulfanyl-2-oxobutanoic acid

4-benzylsulfanyl-2-oxobutanoic acid (PubChem CID 66780181) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-oxobutanoic acid.

Molecular Properties

Compound Name4-benzylsulfanyl-2-oxobutanoic acid
PubChem CID66780181
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name4-benzylsulfanyl-2-oxobutanoic acid
SMILESO=C(O)C(=O)CCSCc1ccccc1
InChIInChI=1S/C11H12O3S/c12-10(11(13)14)6-7-15-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)
InChIKeyLCCOKUFUQPHERK-UHFFFAOYSA-N
XLogP1.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-benzylsulfanylbutanoic acid
CID 22388924
4-benzylsulfanyl-1,1,1-trifluorobutan-2-one
CID 22752168
methyl 5-benzylsulfanyl-3-oxopentanoate
CID 54449013
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
3-benzylsulfanyl-N-propylpropanamide
CID 8797529
3-benzylsulfanyl-N-butan-2-ylpropanamide
CID 19916451
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
2-fluoroethylsulfanylmethylbenzene
CID 15639805
(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
CID 124583850
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
N,N-bis(benzylsulfanylmethyl)prop-2-enamide
CID 57114251
4-(3-phenylpropylsulfanylmethyl)benzoic acid
CID 82178239

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-oxobutanoic acid?
The IUPAC name of 4-benzylsulfanyl-2-oxobutanoic acid (CID 66780181) is 4-benzylsulfanyl-2-oxobutanoic acid.
What is the SMILES notation for 4-benzylsulfanyl-2-oxobutanoic acid?
The canonical SMILES for 4-benzylsulfanyl-2-oxobutanoic acid is O=C(O)C(=O)CCSCc1ccccc1.
What is the InChIKey of 4-benzylsulfanyl-2-oxobutanoic acid?
The InChIKey is LCCOKUFUQPHERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c12-10(11(13)14)6-7-15-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14).
What are the key properties of 4-benzylsulfanyl-2-oxobutanoic acid?
4-benzylsulfanyl-2-oxobutanoic acid has a molecular weight of 224.28 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-oxobutanoic acid is sourced from PubChem (CID 66780181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).