3-benzylsulfanyl-3-phenylpropanoic acid

C16H16O2S — CID 63097869

IUPAC3-benzylsulfanyl-3-phenylpropanoic acid
SMILESO=C(O)CC(SCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O2S/c17-16(18)11-15(14-9-5-2-6-10-14)19-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,17,18)
InChIKeyMTZOMQADWGYRBE-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.14
Rot. Bonds6

About 3-benzylsulfanyl-3-phenylpropanoic acid

3-benzylsulfanyl-3-phenylpropanoic acid (PubChem CID 63097869) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-benzylsulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-benzylsulfanyl-3-phenylpropanoic acid
PubChem CID63097869
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name3-benzylsulfanyl-3-phenylpropanoic acid
SMILESO=C(O)CC(SCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O2S/c17-16(18)11-15(14-9-5-2-6-10-14)19-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,17,18)
InChIKeyMTZOMQADWGYRBE-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-3-phenylpropanoic acid?
The IUPAC name of 3-benzylsulfanyl-3-phenylpropanoic acid (CID 63097869) is 3-benzylsulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-benzylsulfanyl-3-phenylpropanoic acid?
The canonical SMILES for 3-benzylsulfanyl-3-phenylpropanoic acid is O=C(O)CC(SCc1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-3-phenylpropanoic acid?
The InChIKey is MTZOMQADWGYRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c17-16(18)11-15(14-9-5-2-6-10-14)19-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,17,18).
What are the key properties of 3-benzylsulfanyl-3-phenylpropanoic acid?
3-benzylsulfanyl-3-phenylpropanoic acid has a molecular weight of 272.37 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 63097869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).