[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylpropanoate

C15H22O4S — CID 11779446

IUPAC[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylpropanoate
SMILESCCC[C@@H](OC(=O)C(C)Sc1ccccc1)[C@@H](O)CO
InChIInChI=1S/C15H22O4S/c1-3-7-14(13(17)10-16)19-15(18)11(2)20-12-8-5-4-6-9-12/h4-6,8-9,11,13-14,16-17H,3,7,10H2,1-2H3/t11?,13-,14+/m0/s1
InChIKeyNUNICTQQRXMMMP-SBKAZOPESA-N
MW298.40 g/mol
LogP2.23
Rot. Bonds8

About [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylpropanoate

[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylpropanoate (PubChem CID 11779446) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylpropanoate
PubChem CID11779446
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylpropanoate
SMILESCCC[C@@H](OC(=O)C(C)Sc1ccccc1)[C@@H](O)CO
InChIInChI=1S/C15H22O4S/c1-3-7-14(13(17)10-16)19-15(18)11(2)20-12-8-5-4-6-9-12/h4-6,8-9,11,13-14,16-17H,3,7,10H2,1-2H3/t11?,13-,14+/m0/s1
InChIKeyNUNICTQQRXMMMP-SBKAZOPESA-N
XLogP2.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylpropanoate?
The IUPAC name of [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylpropanoate (CID 11779446) is [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylpropanoate.
What is the SMILES notation for [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylpropanoate?
The canonical SMILES for [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylpropanoate is CCC[C@@H](OC(=O)C(C)Sc1ccccc1)[C@@H](O)CO.
What is the InChIKey of [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylpropanoate?
The InChIKey is NUNICTQQRXMMMP-SBKAZOPESA-N. The full InChI is InChI=1S/C15H22O4S/c1-3-7-14(13(17)10-16)19-15(18)11(2)20-12-8-5-4-6-9-12/h4-6,8-9,11,13-14,16-17H,3,7,10H2,1-2H3/t11?,13-,14+/m0/s1.
What are the key properties of [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylpropanoate?
[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylpropanoate has a molecular weight of 298.40 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylpropanoate is sourced from PubChem (CID 11779446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).