(2S,3S)-2-(carboxymethylsulfanyl)-3-hydroxybutanedioic acid

C6H8O7S — CID 24860312

IUPAC(2S,3S)-2-(carboxymethylsulfanyl)-3-hydroxybutanedioic acid
SMILESO=C(O)CS[C@H](C(=O)O)[C@@H](O)C(=O)O
InChIInChI=1S/C6H8O7S/c7-2(8)1-14-4(6(12)13)3(9)5(10)11/h3-4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,4+/m1/s1
InChIKeyIWJILVQLZBBHNA-DMTCNVIQSA-N
MW224.19 g/mol
LogP-1.30
Rot. Bonds6

About (2S,3S)-2-(carboxymethylsulfanyl)-3-hydroxybutanedioic acid

(2S,3S)-2-(carboxymethylsulfanyl)-3-hydroxybutanedioic acid (PubChem CID 24860312) has the molecular formula C6H8O7S and a molecular weight of 224.19 g/mol. Its IUPAC name is (2S,3S)-2-(carboxymethylsulfanyl)-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-(carboxymethylsulfanyl)-3-hydroxybutanedioic acid
PubChem CID24860312
Molecular FormulaC6H8O7S
Molecular Weight224.19 g/mol
Exact Mass224.00
IUPAC Name(2S,3S)-2-(carboxymethylsulfanyl)-3-hydroxybutanedioic acid
SMILESO=C(O)CS[C@H](C(=O)O)[C@@H](O)C(=O)O
InChIInChI=1S/C6H8O7S/c7-2(8)1-14-4(6(12)13)3(9)5(10)11/h3-4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,4+/m1/s1
InChIKeyIWJILVQLZBBHNA-DMTCNVIQSA-N
XLogP-1.30
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(carboxymethylsulfanyl)-3-hydroxybutanedioic acid?
The IUPAC name of (2S,3S)-2-(carboxymethylsulfanyl)-3-hydroxybutanedioic acid (CID 24860312) is (2S,3S)-2-(carboxymethylsulfanyl)-3-hydroxybutanedioic acid.
What is the SMILES notation for (2S,3S)-2-(carboxymethylsulfanyl)-3-hydroxybutanedioic acid?
The canonical SMILES for (2S,3S)-2-(carboxymethylsulfanyl)-3-hydroxybutanedioic acid is O=C(O)CS[C@H](C(=O)O)[C@@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-2-(carboxymethylsulfanyl)-3-hydroxybutanedioic acid?
The InChIKey is IWJILVQLZBBHNA-DMTCNVIQSA-N. The full InChI is InChI=1S/C6H8O7S/c7-2(8)1-14-4(6(12)13)3(9)5(10)11/h3-4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,4+/m1/s1.
What are the key properties of (2S,3S)-2-(carboxymethylsulfanyl)-3-hydroxybutanedioic acid?
(2S,3S)-2-(carboxymethylsulfanyl)-3-hydroxybutanedioic acid has a molecular weight of 224.19 g/mol, XLogP of -1.30, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(carboxymethylsulfanyl)-3-hydroxybutanedioic acid is sourced from PubChem (CID 24860312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).