(2S)-3-benzoylsulfanyl-2-methylpropanoic acid

C11H12O3S — CID 12763916

IUPAC(2S)-3-benzoylsulfanyl-2-methylpropanoic acid
SMILESC[C@H](CSC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)/t8-/m1/s1
InChIKeyBCAYPPFBOJCRPN-MRVPVSSYSA-N
MW224.28 g/mol
LogP2.28
Rot. Bonds4

About (2S)-3-benzoylsulfanyl-2-methylpropanoic acid

(2S)-3-benzoylsulfanyl-2-methylpropanoic acid (PubChem CID 12763916) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is (2S)-3-benzoylsulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-benzoylsulfanyl-2-methylpropanoic acid
PubChem CID12763916
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name(2S)-3-benzoylsulfanyl-2-methylpropanoic acid
SMILESC[C@H](CSC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)/t8-/m1/s1
InChIKeyBCAYPPFBOJCRPN-MRVPVSSYSA-N
XLogP2.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-benzoylsulfanyl-2-methylpropanoic acid?
The IUPAC name of (2S)-3-benzoylsulfanyl-2-methylpropanoic acid (CID 12763916) is (2S)-3-benzoylsulfanyl-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-benzoylsulfanyl-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-benzoylsulfanyl-2-methylpropanoic acid is C[C@H](CSC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-benzoylsulfanyl-2-methylpropanoic acid?
The InChIKey is BCAYPPFBOJCRPN-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)/t8-/m1/s1.
What are the key properties of (2S)-3-benzoylsulfanyl-2-methylpropanoic acid?
(2S)-3-benzoylsulfanyl-2-methylpropanoic acid has a molecular weight of 224.28 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-benzoylsulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 12763916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).