2-hydroxy-3-(2-methylsulfanylethyl)butanedioic acid

C7H12O5S — CID 25203497

IUPAC2-hydroxy-3-(2-methylsulfanylethyl)butanedioic acid
SMILESCSCCC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyUZRMQJKPFRLIDG-UHFFFAOYSA-N
MW208.23 g/mol
LogP-0.11
Rot. Bonds6

About 2-hydroxy-3-(2-methylsulfanylethyl)butanedioic acid

2-hydroxy-3-(2-methylsulfanylethyl)butanedioic acid (PubChem CID 25203497) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 2-hydroxy-3-(2-methylsulfanylethyl)butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-3-(2-methylsulfanylethyl)butanedioic acid
PubChem CID25203497
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name2-hydroxy-3-(2-methylsulfanylethyl)butanedioic acid
SMILESCSCCC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyUZRMQJKPFRLIDG-UHFFFAOYSA-N
XLogP-0.11
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 ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(2-methylsulfanylethyl)butanedioic acid?
The IUPAC name of 2-hydroxy-3-(2-methylsulfanylethyl)butanedioic acid (CID 25203497) is 2-hydroxy-3-(2-methylsulfanylethyl)butanedioic acid.
What is the SMILES notation for 2-hydroxy-3-(2-methylsulfanylethyl)butanedioic acid?
The canonical SMILES for 2-hydroxy-3-(2-methylsulfanylethyl)butanedioic acid is CSCCC(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-(2-methylsulfanylethyl)butanedioic acid?
The InChIKey is UZRMQJKPFRLIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-hydroxy-3-(2-methylsulfanylethyl)butanedioic acid?
2-hydroxy-3-(2-methylsulfanylethyl)butanedioic acid has a molecular weight of 208.23 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(2-methylsulfanylethyl)butanedioic acid is sourced from PubChem (CID 25203497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).