(2S)-2-(2-methylsulfanylethoxy)propanoic acid

C6H12O3S — CID 104875904

IUPAC(2S)-2-(2-methylsulfanylethoxy)propanoic acid
SMILESCSCCO[C@@H](C)C(=O)O
InChIInChI=1S/C6H12O3S/c1-5(6(7)8)9-3-4-10-2/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1
InChIKeyQLCQQTWNAJHXLQ-YFKPBYRVSA-N
MW164.23 g/mol
LogP0.84
Rot. Bonds5

About (2S)-2-(2-methylsulfanylethoxy)propanoic acid

(2S)-2-(2-methylsulfanylethoxy)propanoic acid (PubChem CID 104875904) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is (2S)-2-(2-methylsulfanylethoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-methylsulfanylethoxy)propanoic acid
PubChem CID104875904
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name(2S)-2-(2-methylsulfanylethoxy)propanoic acid
SMILESCSCCO[C@@H](C)C(=O)O
InChIInChI=1S/C6H12O3S/c1-5(6(7)8)9-3-4-10-2/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1
InChIKeyQLCQQTWNAJHXLQ-YFKPBYRVSA-N
XLogP0.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoroethoxy)propanoic acid
CID 84648269
2-(2-aminooxyethoxy)propanoic acid
CID 175557781
2-but-3-enoxypropanoic acid
CID 43128770
(2S)-2-but-3-ynoxypropanoic acid
CID 104876016
(2S)-2-heptoxypropanoic acid
CID 22301798
2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 172850156
2-(3,3-difluorobutoxy)propanoic acid
CID 84658279
(2S)-2-(3,3,3-trifluoropropoxy)propanoic acid
CID 104876409
2-ethoxypropanoic acid;methane
CID 160636954
(2R)-2-(aminomethoxy)propanoic acid
CID 147031217
2-(5-bromopentoxy)propanoic acid
CID 54133516
2-methylsulfanylethyl (2R)-2-hydroxypropanoate
CID 130750231

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylsulfanylethoxy)propanoic acid?
The IUPAC name of (2S)-2-(2-methylsulfanylethoxy)propanoic acid (CID 104875904) is (2S)-2-(2-methylsulfanylethoxy)propanoic acid.
What is the SMILES notation for (2S)-2-(2-methylsulfanylethoxy)propanoic acid?
The canonical SMILES for (2S)-2-(2-methylsulfanylethoxy)propanoic acid is CSCCO[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(2-methylsulfanylethoxy)propanoic acid?
The InChIKey is QLCQQTWNAJHXLQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12O3S/c1-5(6(7)8)9-3-4-10-2/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1.
What are the key properties of (2S)-2-(2-methylsulfanylethoxy)propanoic acid?
(2S)-2-(2-methylsulfanylethoxy)propanoic acid has a molecular weight of 164.23 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylsulfanylethoxy)propanoic acid is sourced from PubChem (CID 104875904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).