6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid

C8H14O6S — CID 13023313

IUPAC6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCSC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C8H14O6S/c1-2-15-8-5(11)3(9)4(10)6(14-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)
InChIKeyXJFLTPWYCFDKGU-UHFFFAOYSA-N
MW238.26 g/mol
LogP-1.37
Rot. Bonds3

About 6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid

6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 13023313) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is 6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID13023313
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Name6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCSC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C8H14O6S/c1-2-15-8-5(11)3(9)4(10)6(14-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)
InChIKeyXJFLTPWYCFDKGU-UHFFFAOYSA-N
XLogP-1.37
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 13023313) is 6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid is CCSC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is XJFLTPWYCFDKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S/c1-2-15-8-5(11)3(9)4(10)6(14-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13).
What are the key properties of 6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 238.26 g/mol, XLogP of -1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 13023313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).