3-hydroxy-5-methylsulfanyloxolane-2-carboxylate

C6H9O4S- — CID 142552168

IUPAC3-hydroxy-5-methylsulfanyloxolane-2-carboxylate
SMILESCSC1CC(O)C(C(=O)[O-])O1
InChIInChI=1S/C6H10O4S/c1-11-4-2-3(7)5(10-4)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)/p-1
InChIKeyJJQNTUMWNXEGBX-UHFFFAOYSA-M
MW177.20 g/mol
LogP-1.42
Rot. Bonds2

About 3-hydroxy-5-methylsulfanyloxolane-2-carboxylate

3-hydroxy-5-methylsulfanyloxolane-2-carboxylate (PubChem CID 142552168) has the molecular formula C6H9O4S- and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-hydroxy-5-methylsulfanyloxolane-2-carboxylate.

Molecular Properties

Compound Name3-hydroxy-5-methylsulfanyloxolane-2-carboxylate
PubChem CID142552168
Molecular FormulaC6H9O4S-
Molecular Weight177.20 g/mol
Exact Mass177.02
IUPAC Name3-hydroxy-5-methylsulfanyloxolane-2-carboxylate
SMILESCSC1CC(O)C(C(=O)[O-])O1
InChIInChI=1S/C6H10O4S/c1-11-4-2-3(7)5(10-4)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)/p-1
InChIKeyJJQNTUMWNXEGBX-UHFFFAOYSA-M
XLogP-1.42
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methylsulfanyloxolane-2-carboxylate?
The IUPAC name of 3-hydroxy-5-methylsulfanyloxolane-2-carboxylate (CID 142552168) is 3-hydroxy-5-methylsulfanyloxolane-2-carboxylate.
What is the SMILES notation for 3-hydroxy-5-methylsulfanyloxolane-2-carboxylate?
The canonical SMILES for 3-hydroxy-5-methylsulfanyloxolane-2-carboxylate is CSC1CC(O)C(C(=O)[O-])O1.
What is the InChIKey of 3-hydroxy-5-methylsulfanyloxolane-2-carboxylate?
The InChIKey is JJQNTUMWNXEGBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4S/c1-11-4-2-3(7)5(10-4)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)/p-1.
What are the key properties of 3-hydroxy-5-methylsulfanyloxolane-2-carboxylate?
3-hydroxy-5-methylsulfanyloxolane-2-carboxylate has a molecular weight of 177.20 g/mol, XLogP of -1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methylsulfanyloxolane-2-carboxylate is sourced from PubChem (CID 142552168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).