3-(2-phenylsulfanylphenyl)propanoic acid

C15H14O2S — CID 12551986

IUPAC3-(2-phenylsulfanylphenyl)propanoic acid
SMILESO=C(O)CCc1ccccc1Sc1ccccc1
InChIInChI=1S/C15H14O2S/c16-15(17)11-10-12-6-4-5-9-14(12)18-13-7-2-1-3-8-13/h1-9H,10-11H2,(H,16,17)
InChIKeyMMNREGJHCBVMBG-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.86
Rot. Bonds5

About 3-(2-phenylsulfanylphenyl)propanoic acid

3-(2-phenylsulfanylphenyl)propanoic acid (PubChem CID 12551986) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-(2-phenylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-phenylsulfanylphenyl)propanoic acid
PubChem CID12551986
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name3-(2-phenylsulfanylphenyl)propanoic acid
SMILESO=C(O)CCc1ccccc1Sc1ccccc1
InChIInChI=1S/C15H14O2S/c16-15(17)11-10-12-6-4-5-9-14(12)18-13-7-2-1-3-8-13/h1-9H,10-11H2,(H,16,17)
InChIKeyMMNREGJHCBVMBG-UHFFFAOYSA-N
XLogP3.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-methylphenyl)sulfanylphenyl]acetic acid
CID 10706368
(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100523970
1-octyl-2-phenylsulfanylbenzene
CID 174593627
3-[2-(2-sulfanylethyl)phenyl]propanoic acid
CID 130239903
3-(2-fluorophenyl)propanoic acid
CID 2063866
1-(2-bromoprop-2-enyl)-2-phenylsulfanylbenzene
CID 164667148
3-[2-(2,2-difluoroethyl)phenyl]propanoic acid
CID 84680238
2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetic acid
CID 15125729
2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid
CID 133239287
2-[2-(4-acetamidophenyl)sulfanylphenyl]acetic acid
CID 23967352
2-(5-methyl-2-phenylsulfanylphenyl)acetic acid
CID 12539105
(2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100553982

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylsulfanylphenyl)propanoic acid?
The IUPAC name of 3-(2-phenylsulfanylphenyl)propanoic acid (CID 12551986) is 3-(2-phenylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-(2-phenylsulfanylphenyl)propanoic acid?
The canonical SMILES for 3-(2-phenylsulfanylphenyl)propanoic acid is O=C(O)CCc1ccccc1Sc1ccccc1.
What is the InChIKey of 3-(2-phenylsulfanylphenyl)propanoic acid?
The InChIKey is MMNREGJHCBVMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c16-15(17)11-10-12-6-4-5-9-14(12)18-13-7-2-1-3-8-13/h1-9H,10-11H2,(H,16,17).
What are the key properties of 3-(2-phenylsulfanylphenyl)propanoic acid?
3-(2-phenylsulfanylphenyl)propanoic acid has a molecular weight of 258.34 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 12551986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).