(2S)-2-benzyl-3-oxo-4-sulfanylidenebutanoic acid

C11H10O3S — CID 54354027

IUPAC(2S)-2-benzyl-3-oxo-4-sulfanylidenebutanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)C(=O)C=S
InChIInChI=1S/C11H10O3S/c12-10(7-15)9(11(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,13,14)/t9-/m0/s1
InChIKeyUHVCQMACRJIETN-VIFPVBQESA-N
MW222.27 g/mol
LogP1.50
Rot. Bonds5

About (2S)-2-benzyl-3-oxo-4-sulfanylidenebutanoic acid

(2S)-2-benzyl-3-oxo-4-sulfanylidenebutanoic acid (PubChem CID 54354027) has the molecular formula C11H10O3S and a molecular weight of 222.27 g/mol. Its IUPAC name is (2S)-2-benzyl-3-oxo-4-sulfanylidenebutanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-oxo-4-sulfanylidenebutanoic acid
PubChem CID54354027
Molecular FormulaC11H10O3S
Molecular Weight222.27 g/mol
Exact Mass222.04
IUPAC Name(2S)-2-benzyl-3-oxo-4-sulfanylidenebutanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)C(=O)C=S
InChIInChI=1S/C11H10O3S/c12-10(7-15)9(11(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,13,14)/t9-/m0/s1
InChIKeyUHVCQMACRJIETN-VIFPVBQESA-N
XLogP1.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-oxo-4-sulfanylidenebutanoic acid?
The IUPAC name of (2S)-2-benzyl-3-oxo-4-sulfanylidenebutanoic acid (CID 54354027) is (2S)-2-benzyl-3-oxo-4-sulfanylidenebutanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-oxo-4-sulfanylidenebutanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-oxo-4-sulfanylidenebutanoic acid is O=C(O)[C@@H](Cc1ccccc1)C(=O)C=S.
What is the InChIKey of (2S)-2-benzyl-3-oxo-4-sulfanylidenebutanoic acid?
The InChIKey is UHVCQMACRJIETN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10O3S/c12-10(7-15)9(11(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-benzyl-3-oxo-4-sulfanylidenebutanoic acid?
(2S)-2-benzyl-3-oxo-4-sulfanylidenebutanoic acid has a molecular weight of 222.27 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-oxo-4-sulfanylidenebutanoic acid is sourced from PubChem (CID 54354027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).