methyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate

C17H18O3S — CID 134918964

IUPACmethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
SMILESCOC(=O)[C@H](CSc1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C17H18O3S/c1-20-17(19)15(12-21-14-10-6-3-7-11-14)16(18)13-8-4-2-5-9-13/h2-11,15-16,18H,12H2,1H3/t15-,16-/m1/s1
InChIKeyPKRNNZURSZTHDC-HZPDHXFCSA-N
MW302.40 g/mol
LogP3.30
Rot. Bonds6

About methyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate

methyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate (PubChem CID 134918964) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
PubChem CID134918964
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Namemethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
SMILESCOC(=O)[C@H](CSc1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C17H18O3S/c1-20-17(19)15(12-21-14-10-6-3-7-11-14)16(18)13-8-4-2-5-9-13/h2-11,15-16,18H,12H2,1H3/t15-,16-/m1/s1
InChIKeyPKRNNZURSZTHDC-HZPDHXFCSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate?
The IUPAC name of methyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate (CID 134918964) is methyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate.
What is the SMILES notation for methyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate?
The canonical SMILES for methyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate is COC(=O)[C@H](CSc1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate?
The InChIKey is PKRNNZURSZTHDC-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H18O3S/c1-20-17(19)15(12-21-14-10-6-3-7-11-14)16(18)13-8-4-2-5-9-13/h2-11,15-16,18H,12H2,1H3/t15-,16-/m1/s1.
What are the key properties of methyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate?
methyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate has a molecular weight of 302.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate is sourced from PubChem (CID 134918964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).