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

C7H12O5S — CID 162822667

IUPAC(2S)-2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid
SMILESCSCC[C@@](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)/t7-/m1/s1
InChIKeyFZNWJRXTACKOPU-SSDOTTSWSA-N
MW208.23 g/mol
LogP0.03
Rot. Bonds6

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

(2S)-2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid (PubChem CID 162822667) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid
PubChem CID162822667
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name(2S)-2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid
SMILESCSCC[C@@](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)/t7-/m1/s1
InChIKeyFZNWJRXTACKOPU-SSDOTTSWSA-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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Related Compounds

2-(3-Methylthiopropyl)malic acid
CID 24883455
2-(2-Methylthioethyl)malic acid
CID 24883456
2-(4'-Methylthio)butylmalic acid
CID 44237182
3-(2'-Methylthio)ethylmalic acid
CID 25203497
2-(2-Methylthioethyl)malate(2-)
CID 25203353
3-(2-Methylsulfanyl)ethylmalate
CID 25203496
2-(3-Methylthiopropyl)malate(2-)
CID 44237319
2-(4'-Methylthio)butylmalate
CID 44237181
(2S,3R)-3-Carboxy-3-hydroxy-2-mercapto-pentanedioic acid
CID 10105012
(2R,3R)-3-Carboxy-3-hydroxy-2-mercapto-pentanedioic acid
CID 10263025
(2S,3R)-3-Carboxy-3-hydroxy-2-methylsulfanyl-pentanedioic acid
CID 44366953
(2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid
CID 162822804

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid?
The IUPAC name of (2S)-2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid (CID 162822667) is (2S)-2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid.
What is the SMILES notation for (2S)-2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid?
The canonical SMILES for (2S)-2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid is CSCC[C@@](O)(CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid?
The InChIKey is FZNWJRXTACKOPU-SSDOTTSWSA-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)/t7-/m1/s1.
What are the key properties of (2S)-2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid?
(2S)-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 (2S)-2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid is sourced from PubChem (CID 162822667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).