2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid

C17H18O2S — CID 105345065

IUPAC2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CSCc2ccccc2)cc1
InChIInChI=1S/C17H18O2S/c1-13(17(18)19)16-9-7-15(8-10-16)12-20-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,18,19)
InChIKeyPOXHIIXSCYZUPW-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.31
Rot. Bonds6

About 2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid

2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid (PubChem CID 105345065) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid
PubChem CID105345065
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CSCc2ccccc2)cc1
InChIInChI=1S/C17H18O2S/c1-13(17(18)19)16-9-7-15(8-10-16)12-20-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,18,19)
InChIKeyPOXHIIXSCYZUPW-UHFFFAOYSA-N
XLogP4.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid
CID 105345242
2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid
CID 105345296
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345300
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
CID 141071561
ethane-1,2-diol;2-phenylpropanoic acid
CID 175461834
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid (CID 105345065) is 2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid is CC(C(=O)O)c1ccc(CSCc2ccccc2)cc1.
What is the InChIKey of 2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid?
The InChIKey is POXHIIXSCYZUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-13(17(18)19)16-9-7-15(8-10-16)12-20-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,18,19).
What are the key properties of 2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid?
2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid has a molecular weight of 286.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 105345065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).