(2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid

C8H14O5S — CID 162822804

IUPAC(2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid
SMILESCSCCC[C@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/t8-/m0/s1
InChIKeyWLOKFRZXOVZGIN-QMMMGPOBSA-N
MW222.26 g/mol
LogP0.42
Rot. Bonds7

About (2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid

(2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid (PubChem CID 162822804) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid
PubChem CID162822804
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name(2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid
SMILESCSCCC[C@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/t8-/m0/s1
InChIKeyWLOKFRZXOVZGIN-QMMMGPOBSA-N
XLogP0.42
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-Methylthiopropyl)malic acid
CID 24883455
2-(2-Methylthioethyl)malic acid
CID 24883456
3-(3'-Methylthio)propylmalate
CID 44237292
2-(4'-Methylthio)butylmalic acid
CID 44237182
2-(6'-Methylthio)hexylmalic acid
CID 44237241
2-(5'-Methylthio)pentylmalic acid
CID 44237334
2-(7'-Methylthio)heptylmalic acid
CID 44237390
3-(3'-Methylthio)propylmalic acid
CID 44237293
2-(2-Methylthioethyl)malate(2-)
CID 25203353
2-(3-Methylthiopropyl)malate(2-)
CID 44237319
3-(4'-Methylthio)butylmalate
CID 44237164
2-(4'-Methylthio)butylmalate
CID 44237181

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid?
The IUPAC name of (2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid (CID 162822804) is (2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid.
What is the SMILES notation for (2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid?
The canonical SMILES for (2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid is CSCCC[C@](O)(CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid?
The InChIKey is WLOKFRZXOVZGIN-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid?
(2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid has a molecular weight of 222.26 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid is sourced from PubChem (CID 162822804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).