4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid

C12H14O4S — CID 154324470

IUPAC4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid
SMILESO=C(O)CC(S)C(=O)OCCc1ccccc1
InChIInChI=1S/C12H14O4S/c13-11(14)8-10(17)12(15)16-7-6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)
InChIKeyNDGYMXGUOBKHDY-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.55
Rot. Bonds6

About 4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid

4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid (PubChem CID 154324470) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid
PubChem CID154324470
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid
SMILESO=C(O)CC(S)C(=O)OCCc1ccccc1
InChIInChI=1S/C12H14O4S/c13-11(14)8-10(17)12(15)16-7-6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)
InChIKeyNDGYMXGUOBKHDY-UHFFFAOYSA-N
XLogP1.55
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate
CID 125471458
2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid
CID 88766857
2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370832
3-(2-phenylethoxy)butanoic acid
CID 43536152
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
2-phenylethyl acetate
CID 7654
2-phenylethyl 2,3,3-trimethylbutanoate
CID 118040086
2-phenylethyl N-propan-2-ylcarbamate
CID 23548887
acetic acid;2-phenylethyl acetate
CID 174791962
carbamothioic S-acid;O-(2-phenylethyl) carbamothioate
CID 118658866
1-iodoethyl 2-phenylethyl carbonate
CID 23449049

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid?
The IUPAC name of 4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid (CID 154324470) is 4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid.
What is the SMILES notation for 4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid?
The canonical SMILES for 4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid is O=C(O)CC(S)C(=O)OCCc1ccccc1.
What is the InChIKey of 4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid?
The InChIKey is NDGYMXGUOBKHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c13-11(14)8-10(17)12(15)16-7-6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14).
What are the key properties of 4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid?
4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid is sourced from PubChem (CID 154324470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).