(2R)-2-benzylsulfanyl-4-methoxy-4-oxobutanoic acid

C12H14O4S — CID 10824826

IUPAC(2R)-2-benzylsulfanyl-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@@H](SCc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O4S/c1-16-11(13)7-10(12(14)15)17-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)/t10-/m1/s1
InChIKeyPDTODBYVFDNTJT-SNVBAGLBSA-N
MW254.31 g/mol
LogP1.94
Rot. Bonds6

About (2R)-2-benzylsulfanyl-4-methoxy-4-oxobutanoic acid

(2R)-2-benzylsulfanyl-4-methoxy-4-oxobutanoic acid (PubChem CID 10824826) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is (2R)-2-benzylsulfanyl-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-benzylsulfanyl-4-methoxy-4-oxobutanoic acid
PubChem CID10824826
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name(2R)-2-benzylsulfanyl-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@@H](SCc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O4S/c1-16-11(13)7-10(12(14)15)17-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)/t10-/m1/s1
InChIKeyPDTODBYVFDNTJT-SNVBAGLBSA-N
XLogP1.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzylsulfanyl-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2R)-2-benzylsulfanyl-4-methoxy-4-oxobutanoic acid (CID 10824826) is (2R)-2-benzylsulfanyl-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-benzylsulfanyl-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-benzylsulfanyl-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@@H](SCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-benzylsulfanyl-4-methoxy-4-oxobutanoic acid?
The InChIKey is PDTODBYVFDNTJT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14O4S/c1-16-11(13)7-10(12(14)15)17-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)/t10-/m1/s1.
What are the key properties of (2R)-2-benzylsulfanyl-4-methoxy-4-oxobutanoic acid?
(2R)-2-benzylsulfanyl-4-methoxy-4-oxobutanoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzylsulfanyl-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 10824826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).