2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxyacetic acid

C6H10O4S — CID 10035164

IUPAC2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxyacetic acid
SMILESC[C@H](CS)C(=O)OCC(=O)O
InChIInChI=1S/C6H10O4S/c1-4(3-11)6(9)10-2-5(7)8/h4,11H,2-3H2,1H3,(H,7,8)/t4-/m1/s1
InChIKeyFCKQCBZPAUWAPB-SCSAIBSYSA-N
MW178.21 g/mol
LogP0.18
Rot. Bonds4

About 2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxyacetic acid

2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxyacetic acid (PubChem CID 10035164) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxyacetic acid
PubChem CID10035164
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxyacetic acid
SMILESC[C@H](CS)C(=O)OCC(=O)O
InChIInChI=1S/C6H10O4S/c1-4(3-11)6(9)10-2-5(7)8/h4,11H,2-3H2,1H3,(H,7,8)/t4-/m1/s1
InChIKeyFCKQCBZPAUWAPB-SCSAIBSYSA-N
XLogP0.18
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxyacetic acid?
The IUPAC name of 2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxyacetic acid (CID 10035164) is 2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxyacetic acid.
What is the SMILES notation for 2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxyacetic acid?
The canonical SMILES for 2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxyacetic acid is C[C@H](CS)C(=O)OCC(=O)O.
What is the InChIKey of 2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxyacetic acid?
The InChIKey is FCKQCBZPAUWAPB-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-4(3-11)6(9)10-2-5(7)8/h4,11H,2-3H2,1H3,(H,7,8)/t4-/m1/s1.
What are the key properties of 2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxyacetic acid?
2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxyacetic acid has a molecular weight of 178.21 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxyacetic acid is sourced from PubChem (CID 10035164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).