2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid

C13H18O3S — CID 105353061

IUPAC2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid
SMILESCCOc1ccc(CSC(CC)C(=O)O)cc1
InChIInChI=1S/C13H18O3S/c1-3-12(13(14)15)17-9-10-5-7-11(8-6-10)16-4-2/h5-8,12H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyQPJOKUOMRFXQMV-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.18
Rot. Bonds7

About 2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid

2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid (PubChem CID 105353061) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid
PubChem CID105353061
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid
SMILESCCOc1ccc(CSC(CC)C(=O)O)cc1
InChIInChI=1S/C13H18O3S/c1-3-12(13(14)15)17-9-10-5-7-11(8-6-10)16-4-2/h5-8,12H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyQPJOKUOMRFXQMV-UHFFFAOYSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid
CID 43091338
2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]butanoic acid
CID 105353071
2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid
CID 57355922
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7104142
(2R)-3-(4-ethoxyphenyl)-2-phenoxypropanoic acid
CID 100544078
1-(4-ethoxyphenyl)butan-2-ol
CID 82161585
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid
CID 105352638
2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid
CID 105352651
2-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 43466880
(2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid
CID 122560884
(2S)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172923
2-benzylsulfanyl-1-phenylbutan-1-one
CID 13220723

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid (CID 105353061) is 2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid is CCOc1ccc(CSC(CC)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid?
The InChIKey is QPJOKUOMRFXQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-3-12(13(14)15)17-9-10-5-7-11(8-6-10)16-4-2/h5-8,12H,3-4,9H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid?
2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid has a molecular weight of 254.35 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105353061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).