2-(4-hydroxy-2-methylsulfanyl-6-oxooxan-4-yl)acetic acid

C8H12O5S — CID 167184727

IUPAC2-(4-hydroxy-2-methylsulfanyl-6-oxooxan-4-yl)acetic acid
SMILESCSC1CC(O)(CC(=O)O)CC(=O)O1
InChIInChI=1S/C8H12O5S/c1-14-7-4-8(12,2-5(9)10)3-6(11)13-7/h7,12H,2-4H2,1H3,(H,9,10)
InChIKeyPNTFQPOUBCLHLC-UHFFFAOYSA-N
MW220.25 g/mol
LogP0.22
Rot. Bonds3

About 2-(4-hydroxy-2-methylsulfanyl-6-oxooxan-4-yl)acetic acid

2-(4-hydroxy-2-methylsulfanyl-6-oxooxan-4-yl)acetic acid (PubChem CID 167184727) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-(4-hydroxy-2-methylsulfanyl-6-oxooxan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4-hydroxy-2-methylsulfanyl-6-oxooxan-4-yl)acetic acid
PubChem CID167184727
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name2-(4-hydroxy-2-methylsulfanyl-6-oxooxan-4-yl)acetic acid
SMILESCSC1CC(O)(CC(=O)O)CC(=O)O1
InChIInChI=1S/C8H12O5S/c1-14-7-4-8(12,2-5(9)10)3-6(11)13-7/h7,12H,2-4H2,1H3,(H,9,10)
InChIKeyPNTFQPOUBCLHLC-UHFFFAOYSA-N
XLogP0.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-methylsulfanyl-6-oxooxan-4-yl)acetic acid?
The IUPAC name of 2-(4-hydroxy-2-methylsulfanyl-6-oxooxan-4-yl)acetic acid (CID 167184727) is 2-(4-hydroxy-2-methylsulfanyl-6-oxooxan-4-yl)acetic acid.
What is the SMILES notation for 2-(4-hydroxy-2-methylsulfanyl-6-oxooxan-4-yl)acetic acid?
The canonical SMILES for 2-(4-hydroxy-2-methylsulfanyl-6-oxooxan-4-yl)acetic acid is CSC1CC(O)(CC(=O)O)CC(=O)O1.
What is the InChIKey of 2-(4-hydroxy-2-methylsulfanyl-6-oxooxan-4-yl)acetic acid?
The InChIKey is PNTFQPOUBCLHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5S/c1-14-7-4-8(12,2-5(9)10)3-6(11)13-7/h7,12H,2-4H2,1H3,(H,9,10).
What are the key properties of 2-(4-hydroxy-2-methylsulfanyl-6-oxooxan-4-yl)acetic acid?
2-(4-hydroxy-2-methylsulfanyl-6-oxooxan-4-yl)acetic acid has a molecular weight of 220.25 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-methylsulfanyl-6-oxooxan-4-yl)acetic acid is sourced from PubChem (CID 167184727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).