tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate

C16H24O3S — CID 102379046

IUPACtert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](CSCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24O3S/c1-12(17)14(15(18)19-16(2,3)4)11-20-10-13-8-6-5-7-9-13/h5-9,12,14,17H,10-11H2,1-4H3/t12-,14-/m1/s1
InChIKeyXWFCIJKPARABIA-TZMCWYRMSA-N
MW296.43 g/mol
LogP3.26
Rot. Bonds6

About tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate

tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate (PubChem CID 102379046) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate
PubChem CID102379046
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Nametert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](CSCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24O3S/c1-12(17)14(15(18)19-16(2,3)4)11-20-10-13-8-6-5-7-9-13/h5-9,12,14,17H,10-11H2,1-4H3/t12-,14-/m1/s1
InChIKeyXWFCIJKPARABIA-TZMCWYRMSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate?
The IUPAC name of tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate (CID 102379046) is tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate?
The canonical SMILES for tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate is C[C@@H](O)[C@@H](CSCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate?
The InChIKey is XWFCIJKPARABIA-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H24O3S/c1-12(17)14(15(18)19-16(2,3)4)11-20-10-13-8-6-5-7-9-13/h5-9,12,14,17H,10-11H2,1-4H3/t12-,14-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate?
tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate has a molecular weight of 296.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate is sourced from PubChem (CID 102379046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).