3-(2-phenylethylsulfanyl)butanoic acid

C12H16O2S — CID 66137365

IUPAC3-(2-phenylethylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SCCc1ccccc1
InChIInChI=1S/C12H16O2S/c1-10(9-12(13)14)15-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
InChIKeyWZMVLBZUDGVTMG-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.83
Rot. Bonds6

About 3-(2-phenylethylsulfanyl)butanoic acid

3-(2-phenylethylsulfanyl)butanoic acid (PubChem CID 66137365) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-(2-phenylethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-(2-phenylethylsulfanyl)butanoic acid
PubChem CID66137365
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name3-(2-phenylethylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SCCc1ccccc1
InChIInChI=1S/C12H16O2S/c1-10(9-12(13)14)15-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
InChIKeyWZMVLBZUDGVTMG-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid
CID 66138274
3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid
CID 131988241
heptylbenzene;3-methylbutanoic acid
CID 155109045
3-(2-phenylethoxy)butanoic acid
CID 43536152
3-(3-phenylpropylsulfinyl)butanoic acid
CID 66114813
(3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid
CID 126509470
2-(4-phenylbutylsulfanyl)propanoic acid
CID 114332941
3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid
CID 66138071
2-methylpropane;3-phenylbutanoic acid;3-phenylpropanoic acid
CID 67823371
2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
3-(quinolin-3-ylmethylsulfanyl)butanoic acid
CID 114203431

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethylsulfanyl)butanoic acid?
The IUPAC name of 3-(2-phenylethylsulfanyl)butanoic acid (CID 66137365) is 3-(2-phenylethylsulfanyl)butanoic acid.
What is the SMILES notation for 3-(2-phenylethylsulfanyl)butanoic acid?
The canonical SMILES for 3-(2-phenylethylsulfanyl)butanoic acid is CC(CC(=O)O)SCCc1ccccc1.
What is the InChIKey of 3-(2-phenylethylsulfanyl)butanoic acid?
The InChIKey is WZMVLBZUDGVTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-10(9-12(13)14)15-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14).
What are the key properties of 3-(2-phenylethylsulfanyl)butanoic acid?
3-(2-phenylethylsulfanyl)butanoic acid has a molecular weight of 224.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethylsulfanyl)butanoic acid is sourced from PubChem (CID 66137365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).