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

C12H16O3S — CID 111112332

IUPACmethyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate
SMILESCOC(=O)C[C@@H](O)CSCc1ccccc1
InChIInChI=1S/C12H16O3S/c1-15-12(14)7-11(13)9-16-8-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-/m1/s1
InChIKeyWZQZOJVDTLLNBX-LLVKDONJSA-N
MW240.32 g/mol
LogP1.84
Rot. Bonds6

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

methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate (PubChem CID 111112332) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate
PubChem CID111112332
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Namemethyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate
SMILESCOC(=O)C[C@@H](O)CSCc1ccccc1
InChIInChI=1S/C12H16O3S/c1-15-12(14)7-11(13)9-16-8-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-/m1/s1
InChIKeyWZQZOJVDTLLNBX-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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Related Compounds

methyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate
CID 111753417
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
methyl 4-(benzylsulfanylmethyl)hexanoate
CID 57000248
ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
CID 10859039
methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 102060390
3-benzylsulfanyl-2-methoxypropanoic acid
CID 19767847
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502
methyl 5-benzylsulfanyl-3-oxopentanoate
CID 54449013
methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate
CID 57115964
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294
1-benzylsulfanyl-3-phenylmethoxypropan-2-ol
CID 14948166
methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
CID 11749095

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate?
The IUPAC name of methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate (CID 111112332) is methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate.
What is the SMILES notation for methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate?
The canonical SMILES for methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate is COC(=O)C[C@@H](O)CSCc1ccccc1.
What is the InChIKey of methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate?
The InChIKey is WZQZOJVDTLLNBX-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16O3S/c1-15-12(14)7-11(13)9-16-8-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-/m1/s1.
What are the key properties of methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate?
methyl (3R)-4-benzylsulfanyl-3-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)-4-benzylsulfanyl-3-hydroxybutanoate is sourced from PubChem (CID 111112332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).