3-[[(4R)-4-hydroxyoxan-2-yl]methylsulfinyl]propanoic acid

C9H16O5S — CID 166850374

IUPAC3-[[(4R)-4-hydroxyoxan-2-yl]methylsulfinyl]propanoic acid
SMILESO=C(O)CCS(=O)CC1C[C@H](O)CCO1
InChIInChI=1S/C9H16O5S/c10-7-1-3-14-8(5-7)6-15(13)4-2-9(11)12/h7-8,10H,1-6H2,(H,11,12)/t7-,8?,15?/m1/s1
InChIKeyZHYXUZOVYWNEMG-RIGDDMJQSA-N
MW236.29 g/mol
LogP-0.25
Rot. Bonds5

About 3-[[(4R)-4-hydroxyoxan-2-yl]methylsulfinyl]propanoic acid

3-[[(4R)-4-hydroxyoxan-2-yl]methylsulfinyl]propanoic acid (PubChem CID 166850374) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-[[(4R)-4-hydroxyoxan-2-yl]methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name3-[[(4R)-4-hydroxyoxan-2-yl]methylsulfinyl]propanoic acid
PubChem CID166850374
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name3-[[(4R)-4-hydroxyoxan-2-yl]methylsulfinyl]propanoic acid
SMILESO=C(O)CCS(=O)CC1C[C@H](O)CCO1
InChIInChI=1S/C9H16O5S/c10-7-1-3-14-8(5-7)6-15(13)4-2-9(11)12/h7-8,10H,1-6H2,(H,11,12)/t7-,8?,15?/m1/s1
InChIKeyZHYXUZOVYWNEMG-RIGDDMJQSA-N
XLogP-0.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-4-hydroxyoxan-2-yl]methylsulfinyl]propanoic acid?
The IUPAC name of 3-[[(4R)-4-hydroxyoxan-2-yl]methylsulfinyl]propanoic acid (CID 166850374) is 3-[[(4R)-4-hydroxyoxan-2-yl]methylsulfinyl]propanoic acid.
What is the SMILES notation for 3-[[(4R)-4-hydroxyoxan-2-yl]methylsulfinyl]propanoic acid?
The canonical SMILES for 3-[[(4R)-4-hydroxyoxan-2-yl]methylsulfinyl]propanoic acid is O=C(O)CCS(=O)CC1C[C@H](O)CCO1.
What is the InChIKey of 3-[[(4R)-4-hydroxyoxan-2-yl]methylsulfinyl]propanoic acid?
The InChIKey is ZHYXUZOVYWNEMG-RIGDDMJQSA-N. The full InChI is InChI=1S/C9H16O5S/c10-7-1-3-14-8(5-7)6-15(13)4-2-9(11)12/h7-8,10H,1-6H2,(H,11,12)/t7-,8?,15?/m1/s1.
What are the key properties of 3-[[(4R)-4-hydroxyoxan-2-yl]methylsulfinyl]propanoic acid?
3-[[(4R)-4-hydroxyoxan-2-yl]methylsulfinyl]propanoic acid has a molecular weight of 236.29 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-4-hydroxyoxan-2-yl]methylsulfinyl]propanoic acid is sourced from PubChem (CID 166850374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).