2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid

C15H20O3S — CID 62386554

IUPAC2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCC1CCOCC1
InChIInChI=1S/C15H20O3S/c16-15(17)14(10-12-4-2-1-3-5-12)19-11-13-6-8-18-9-7-13/h1-5,13-14H,6-11H2,(H,16,17)
InChIKeyHHQGDFYPEOHSPJ-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.84
Rot. Bonds6

About 2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid

2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid (PubChem CID 62386554) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid
PubChem CID62386554
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCC1CCOCC1
InChIInChI=1S/C15H20O3S/c16-15(17)14(10-12-4-2-1-3-5-12)19-11-13-6-8-18-9-7-13/h1-5,13-14H,6-11H2,(H,16,17)
InChIKeyHHQGDFYPEOHSPJ-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

oxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate
CID 104902270
2-cyclopentylsulfanyl-3-phenylpropanoic acid
CID 54919497
N-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide
CID 107030011
(2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid
CID 119366510
(2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid
CID 62048619
2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid
CID 54919408
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
oxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate
CID 54977339
1-(oxan-4-yl)-3-phenylpropan-2-amine
CID 62606455
2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid
CID 63558168

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid?
The IUPAC name of 2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid (CID 62386554) is 2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)SCC1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid?
The InChIKey is HHQGDFYPEOHSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c16-15(17)14(10-12-4-2-1-3-5-12)19-11-13-6-8-18-9-7-13/h1-5,13-14H,6-11H2,(H,16,17).
What are the key properties of 2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid?
2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid has a molecular weight of 280.39 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid is sourced from PubChem (CID 62386554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).