(2S,4S)-4-hydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid

C7H12O5S — CID 143721594

IUPAC(2S,4S)-4-hydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid
SMILESCSOC1C[C@@H](O)C[C@@H](C(=O)O)O1
InChIInChI=1S/C7H12O5S/c1-13-12-6-3-4(8)2-5(11-6)7(9)10/h4-6,8H,2-3H2,1H3,(H,9,10)/t4-,5-,6?/m0/s1
InChIKeyFCALJBPMKVMFQF-HVYQYDHPSA-N
MW208.23 g/mol
LogP0.23
Rot. Bonds3

About (2S,4S)-4-hydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid

(2S,4S)-4-hydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid (PubChem CID 143721594) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid
PubChem CID143721594
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name(2S,4S)-4-hydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid
SMILESCSOC1C[C@@H](O)C[C@@H](C(=O)O)O1
InChIInChI=1S/C7H12O5S/c1-13-12-6-3-4(8)2-5(11-6)7(9)10/h4-6,8H,2-3H2,1H3,(H,9,10)/t4-,5-,6?/m0/s1
InChIKeyFCALJBPMKVMFQF-HVYQYDHPSA-N
XLogP0.23
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid (CID 143721594) is (2S,4S)-4-hydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid is CSOC1C[C@@H](O)C[C@@H](C(=O)O)O1.
What is the InChIKey of (2S,4S)-4-hydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid?
The InChIKey is FCALJBPMKVMFQF-HVYQYDHPSA-N. The full InChI is InChI=1S/C7H12O5S/c1-13-12-6-3-4(8)2-5(11-6)7(9)10/h4-6,8H,2-3H2,1H3,(H,9,10)/t4-,5-,6?/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid?
(2S,4S)-4-hydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid has a molecular weight of 208.23 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid is sourced from PubChem (CID 143721594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).