(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate

C6H5O7S-3 — CID 91895999

IUPAC(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate
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)/p-3/t3-,4+/m1/s1
InChIKeyIWJILVQLZBBHNA-DMTCNVIQSA-K
MW221.17 g/mol
LogP-5.30
Rot. Bonds6

About (2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate

(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate (PubChem CID 91895999) has the molecular formula C6H5O7S-3 and a molecular weight of 221.17 g/mol. Its IUPAC name is (2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate.

Molecular Properties

Compound Name(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate
PubChem CID91895999
Molecular FormulaC6H5O7S-3
Molecular Weight221.17 g/mol
Exact Mass220.98
IUPAC Name(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate
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)/p-3/t3-,4+/m1/s1
InChIKeyIWJILVQLZBBHNA-DMTCNVIQSA-K
XLogP-5.30
TPSA140.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 5-5.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate?
The IUPAC name of (2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate (CID 91895999) is (2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate.
What is the SMILES notation for (2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate?
The canonical SMILES for (2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate is O=C([O-])CS[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-].
What is the InChIKey of (2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate?
The InChIKey is IWJILVQLZBBHNA-DMTCNVIQSA-K. 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)/p-3/t3-,4+/m1/s1.
What are the key properties of (2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate?
(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate has a molecular weight of 221.17 g/mol, XLogP of -5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate is sourced from PubChem (CID 91895999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).