(2R)-2-[(2S)-2-methyl-3-oxo-3-sulfanylpropoxy]-3-methylsulfanylpropanoic acid

C8H14O4S2 — CID 87497387

IUPAC(2R)-2-[(2S)-2-methyl-3-oxo-3-sulfanylpropoxy]-3-methylsulfanylpropanoic acid
SMILESCSC[C@H](OC[C@H](C)C(=O)S)C(=O)O
InChIInChI=1S/C8H14O4S2/c1-5(8(11)13)3-12-6(4-14-2)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,13)/t5-,6-/m0/s1
InChIKeyBKZZFDPBHWJQKC-WDSKDSINSA-N
MW238.33 g/mol
LogP0.91
Rot. Bonds7

About (2R)-2-[(2S)-2-methyl-3-oxo-3-sulfanylpropoxy]-3-methylsulfanylpropanoic acid

(2R)-2-[(2S)-2-methyl-3-oxo-3-sulfanylpropoxy]-3-methylsulfanylpropanoic acid (PubChem CID 87497387) has the molecular formula C8H14O4S2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-methyl-3-oxo-3-sulfanylpropoxy]-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-2-methyl-3-oxo-3-sulfanylpropoxy]-3-methylsulfanylpropanoic acid
PubChem CID87497387
Molecular FormulaC8H14O4S2
Molecular Weight238.33 g/mol
Exact Mass238.03
IUPAC Name(2R)-2-[(2S)-2-methyl-3-oxo-3-sulfanylpropoxy]-3-methylsulfanylpropanoic acid
SMILESCSC[C@H](OC[C@H](C)C(=O)S)C(=O)O
InChIInChI=1S/C8H14O4S2/c1-5(8(11)13)3-12-6(4-14-2)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,13)/t5-,6-/m0/s1
InChIKeyBKZZFDPBHWJQKC-WDSKDSINSA-N
XLogP0.91
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid
CID 123712094
2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid
CID 87753702
3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid
CID 87754457
2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid
CID 140982833
2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid
CID 66103885
3-methoxy-2-(2-propan-2-yloxyethoxy)propanoic acid
CID 103223987
(2S)-2-(2-methylsulfanylethoxy)propanoic acid
CID 104875904
3-methyl-4-methylsulfanylbutan-2-one
CID 11789248
(2S)-2-hydroxy-3-methylsulfanylpropanoic acid
CID 59794223
(2R)-2-(methylamino)-3-methylsulfanylpropanoic acid
CID 5288874
2-(2,3,4,5,6-pentafluorohexoxy)butanoic acid
CID 175318324
2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid
CID 83224720

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-methyl-3-oxo-3-sulfanylpropoxy]-3-methylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2S)-2-methyl-3-oxo-3-sulfanylpropoxy]-3-methylsulfanylpropanoic acid (CID 87497387) is (2R)-2-[(2S)-2-methyl-3-oxo-3-sulfanylpropoxy]-3-methylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2S)-2-methyl-3-oxo-3-sulfanylpropoxy]-3-methylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2S)-2-methyl-3-oxo-3-sulfanylpropoxy]-3-methylsulfanylpropanoic acid is CSC[C@H](OC[C@H](C)C(=O)S)C(=O)O.
What is the InChIKey of (2R)-2-[(2S)-2-methyl-3-oxo-3-sulfanylpropoxy]-3-methylsulfanylpropanoic acid?
The InChIKey is BKZZFDPBHWJQKC-WDSKDSINSA-N. The full InChI is InChI=1S/C8H14O4S2/c1-5(8(11)13)3-12-6(4-14-2)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,13)/t5-,6-/m0/s1.
What are the key properties of (2R)-2-[(2S)-2-methyl-3-oxo-3-sulfanylpropoxy]-3-methylsulfanylpropanoic acid?
(2R)-2-[(2S)-2-methyl-3-oxo-3-sulfanylpropoxy]-3-methylsulfanylpropanoic acid has a molecular weight of 238.33 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-2-methyl-3-oxo-3-sulfanylpropoxy]-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 87497387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).