2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid

C7H12O5S — CID 24883456

IUPAC2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid
SMILESCSCCC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)
InChIKeyFZNWJRXTACKOPU-UHFFFAOYSA-N
MW208.23 g/mol
LogP0.03
Rot. Bonds6

About 2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid

2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid (PubChem CID 24883456) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid
PubChem CID24883456
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid
SMILESCSCCC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)
InChIKeyFZNWJRXTACKOPU-UHFFFAOYSA-N
XLogP0.03
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid?
The IUPAC name of 2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid (CID 24883456) is 2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid?
The canonical SMILES for 2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid is CSCCC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid?
The InChIKey is FZNWJRXTACKOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid?
2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid has a molecular weight of 208.23 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid is sourced from PubChem (CID 24883456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).