(2R)-2-hydroxy-3,3-dimethyl-4-sulfanyloxybutanoic acid

C6H12O4S — CID 90202145

IUPAC(2R)-2-hydroxy-3,3-dimethyl-4-sulfanyloxybutanoic acid
SMILESCC(C)(COS)[C@@H](O)C(=O)O
InChIInChI=1S/C6H12O4S/c1-6(2,3-10-11)4(7)5(8)9/h4,7,11H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
InChIKeyKEGYGLFVSVBEFG-BYPYZUCNSA-N
MW180.22 g/mol
LogP0.32
Rot. Bonds4

About (2R)-2-hydroxy-3,3-dimethyl-4-sulfanyloxybutanoic acid

(2R)-2-hydroxy-3,3-dimethyl-4-sulfanyloxybutanoic acid (PubChem CID 90202145) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is (2R)-2-hydroxy-3,3-dimethyl-4-sulfanyloxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-hydroxy-3,3-dimethyl-4-sulfanyloxybutanoic acid
PubChem CID90202145
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name(2R)-2-hydroxy-3,3-dimethyl-4-sulfanyloxybutanoic acid
SMILESCC(C)(COS)[C@@H](O)C(=O)O
InChIInChI=1S/C6H12O4S/c1-6(2,3-10-11)4(7)5(8)9/h4,7,11H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
InChIKeyKEGYGLFVSVBEFG-BYPYZUCNSA-N
XLogP0.32
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-hydroxy-3,3-dimethyl-4-sulfanyloxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-3,3-dimethyl-4-sulfanyloxybutanoic acid?
The IUPAC name of (2R)-2-hydroxy-3,3-dimethyl-4-sulfanyloxybutanoic acid (CID 90202145) is (2R)-2-hydroxy-3,3-dimethyl-4-sulfanyloxybutanoic acid.
What is the SMILES notation for (2R)-2-hydroxy-3,3-dimethyl-4-sulfanyloxybutanoic acid?
The canonical SMILES for (2R)-2-hydroxy-3,3-dimethyl-4-sulfanyloxybutanoic acid is CC(C)(COS)[C@@H](O)C(=O)O.
What is the InChIKey of (2R)-2-hydroxy-3,3-dimethyl-4-sulfanyloxybutanoic acid?
The InChIKey is KEGYGLFVSVBEFG-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H12O4S/c1-6(2,3-10-11)4(7)5(8)9/h4,7,11H,3H2,1-2H3,(H,8,9)/t4-/m0/s1.
What are the key properties of (2R)-2-hydroxy-3,3-dimethyl-4-sulfanyloxybutanoic acid?
(2R)-2-hydroxy-3,3-dimethyl-4-sulfanyloxybutanoic acid has a molecular weight of 180.22 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-3,3-dimethyl-4-sulfanyloxybutanoic acid is sourced from PubChem (CID 90202145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).