methyl (3R)-3-benzylsulfanyl-4-hydroxybutanoate

C12H16O3S — CID 15870214

IUPACmethyl (3R)-3-benzylsulfanyl-4-hydroxybutanoate
SMILESCOC(=O)C[C@H](CO)SCc1ccccc1
InChIInChI=1S/C12H16O3S/c1-15-12(14)7-11(8-13)16-9-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-/m1/s1
InChIKeyTZAWLNDICZYEND-LLVKDONJSA-N
MW240.32 g/mol
LogP1.84
Rot. Bonds6

About methyl (3R)-3-benzylsulfanyl-4-hydroxybutanoate

methyl (3R)-3-benzylsulfanyl-4-hydroxybutanoate (PubChem CID 15870214) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is methyl (3R)-3-benzylsulfanyl-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-benzylsulfanyl-4-hydroxybutanoate
PubChem CID15870214
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Namemethyl (3R)-3-benzylsulfanyl-4-hydroxybutanoate
SMILESCOC(=O)C[C@H](CO)SCc1ccccc1
InChIInChI=1S/C12H16O3S/c1-15-12(14)7-11(8-13)16-9-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-/m1/s1
InChIKeyTZAWLNDICZYEND-LLVKDONJSA-N
XLogP1.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-benzylsulfanyl-4-hydroxybutanoate?
The IUPAC name of methyl (3R)-3-benzylsulfanyl-4-hydroxybutanoate (CID 15870214) is methyl (3R)-3-benzylsulfanyl-4-hydroxybutanoate.
What is the SMILES notation for methyl (3R)-3-benzylsulfanyl-4-hydroxybutanoate?
The canonical SMILES for methyl (3R)-3-benzylsulfanyl-4-hydroxybutanoate is COC(=O)C[C@H](CO)SCc1ccccc1.
What is the InChIKey of methyl (3R)-3-benzylsulfanyl-4-hydroxybutanoate?
The InChIKey is TZAWLNDICZYEND-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16O3S/c1-15-12(14)7-11(8-13)16-9-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-/m1/s1.
What are the key properties of methyl (3R)-3-benzylsulfanyl-4-hydroxybutanoate?
methyl (3R)-3-benzylsulfanyl-4-hydroxybutanoate has a molecular weight of 240.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-benzylsulfanyl-4-hydroxybutanoate is sourced from PubChem (CID 15870214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).