3-[3-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanylpropanoic acid

C15H20O4S — CID 90690078

IUPAC3-[3-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanylpropanoic acid
SMILESC[C@H]1C[C@@](O)(c2cccc(SCCC(=O)O)c2)CCO1
InChIInChI=1S/C15H20O4S/c1-11-10-15(18,6-7-19-11)12-3-2-4-13(9-12)20-8-5-14(16)17/h2-4,9,11,18H,5-8,10H2,1H3,(H,16,17)/t11-,15+/m0/s1
InChIKeyVXELEOBNVISGFR-XHDPSFHLSA-N
MW296.39 g/mol
LogP2.64
Rot. Bonds5

About 3-[3-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanylpropanoic acid

3-[3-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanylpropanoic acid (PubChem CID 90690078) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[3-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanylpropanoic acid
PubChem CID90690078
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name3-[3-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanylpropanoic acid
SMILESC[C@H]1C[C@@](O)(c2cccc(SCCC(=O)O)c2)CCO1
InChIInChI=1S/C15H20O4S/c1-11-10-15(18,6-7-19-11)12-3-2-4-13(9-12)20-8-5-14(16)17/h2-4,9,11,18H,5-8,10H2,1H3,(H,16,17)/t11-,15+/m0/s1
InChIKeyVXELEOBNVISGFR-XHDPSFHLSA-N
XLogP2.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanylpropanoic acid (CID 90690078) is 3-[3-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanylpropanoic acid is C[C@H]1C[C@@](O)(c2cccc(SCCC(=O)O)c2)CCO1.
What is the InChIKey of 3-[3-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanylpropanoic acid?
The InChIKey is VXELEOBNVISGFR-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H20O4S/c1-11-10-15(18,6-7-19-11)12-3-2-4-13(9-12)20-8-5-14(16)17/h2-4,9,11,18H,5-8,10H2,1H3,(H,16,17)/t11-,15+/m0/s1.
What are the key properties of 3-[3-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanylpropanoic acid?
3-[3-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanylpropanoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 90690078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).