benzyl (2R,3R)-3,4-dihydroxy-2-(phenylsulfanylmethyl)butanoate

C18H20O4S — CID 69470779

IUPACbenzyl (2R,3R)-3,4-dihydroxy-2-(phenylsulfanylmethyl)butanoate
SMILESO=C(OCc1ccccc1)C(CSc1ccccc1)[C@@H](O)CO
InChIInChI=1S/C18H20O4S/c19-11-17(20)16(13-23-15-9-5-2-6-10-15)18(21)22-12-14-7-3-1-4-8-14/h1-10,16-17,19-20H,11-13H2/t16?,17-/m0/s1
InChIKeyXVARMPUNVVJAKM-DJNXLDHESA-N
MW332.42 g/mol
LogP2.49
Rot. Bonds8

About benzyl (2R,3R)-3,4-dihydroxy-2-(phenylsulfanylmethyl)butanoate

benzyl (2R,3R)-3,4-dihydroxy-2-(phenylsulfanylmethyl)butanoate (PubChem CID 69470779) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is benzyl (2R,3R)-3,4-dihydroxy-2-(phenylsulfanylmethyl)butanoate.

Molecular Properties

Compound Namebenzyl (2R,3R)-3,4-dihydroxy-2-(phenylsulfanylmethyl)butanoate
PubChem CID69470779
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Namebenzyl (2R,3R)-3,4-dihydroxy-2-(phenylsulfanylmethyl)butanoate
SMILESO=C(OCc1ccccc1)C(CSc1ccccc1)[C@@H](O)CO
InChIInChI=1S/C18H20O4S/c19-11-17(20)16(13-23-15-9-5-2-6-10-15)18(21)22-12-14-7-3-1-4-8-14/h1-10,16-17,19-20H,11-13H2/t16?,17-/m0/s1
InChIKeyXVARMPUNVVJAKM-DJNXLDHESA-N
XLogP2.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-3,4-dihydroxy-2-(phenylsulfanylmethyl)butanoate?
The IUPAC name of benzyl (2R,3R)-3,4-dihydroxy-2-(phenylsulfanylmethyl)butanoate (CID 69470779) is benzyl (2R,3R)-3,4-dihydroxy-2-(phenylsulfanylmethyl)butanoate.
What is the SMILES notation for benzyl (2R,3R)-3,4-dihydroxy-2-(phenylsulfanylmethyl)butanoate?
The canonical SMILES for benzyl (2R,3R)-3,4-dihydroxy-2-(phenylsulfanylmethyl)butanoate is O=C(OCc1ccccc1)C(CSc1ccccc1)[C@@H](O)CO.
What is the InChIKey of benzyl (2R,3R)-3,4-dihydroxy-2-(phenylsulfanylmethyl)butanoate?
The InChIKey is XVARMPUNVVJAKM-DJNXLDHESA-N. The full InChI is InChI=1S/C18H20O4S/c19-11-17(20)16(13-23-15-9-5-2-6-10-15)18(21)22-12-14-7-3-1-4-8-14/h1-10,16-17,19-20H,11-13H2/t16?,17-/m0/s1.
What are the key properties of benzyl (2R,3R)-3,4-dihydroxy-2-(phenylsulfanylmethyl)butanoate?
benzyl (2R,3R)-3,4-dihydroxy-2-(phenylsulfanylmethyl)butanoate has a molecular weight of 332.42 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-3,4-dihydroxy-2-(phenylsulfanylmethyl)butanoate is sourced from PubChem (CID 69470779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).