3-naphthalen-1-ylsulfanylpropanoic acid

C13H12O2S — CID 2817409

IUPAC3-naphthalen-1-ylsulfanylpropanoic acid
SMILESO=C(O)CCSc1cccc2ccccc12
InChIInChI=1S/C13H12O2S/c14-13(15)8-9-16-12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,14,15)
InChIKeyYACOFFAUWZOOJH-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.41
Rot. Bonds4

About 3-naphthalen-1-ylsulfanylpropanoic acid

3-naphthalen-1-ylsulfanylpropanoic acid (PubChem CID 2817409) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-naphthalen-1-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-naphthalen-1-ylsulfanylpropanoic acid
PubChem CID2817409
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name3-naphthalen-1-ylsulfanylpropanoic acid
SMILESO=C(O)CCSc1cccc2ccccc12
InChIInChI=1S/C13H12O2S/c14-13(15)8-9-16-12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,14,15)
InChIKeyYACOFFAUWZOOJH-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-ylsulfanylpropanoic acid?
The IUPAC name of 3-naphthalen-1-ylsulfanylpropanoic acid (CID 2817409) is 3-naphthalen-1-ylsulfanylpropanoic acid.
What is the SMILES notation for 3-naphthalen-1-ylsulfanylpropanoic acid?
The canonical SMILES for 3-naphthalen-1-ylsulfanylpropanoic acid is O=C(O)CCSc1cccc2ccccc12.
What is the InChIKey of 3-naphthalen-1-ylsulfanylpropanoic acid?
The InChIKey is YACOFFAUWZOOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c14-13(15)8-9-16-12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,14,15).
What are the key properties of 3-naphthalen-1-ylsulfanylpropanoic acid?
3-naphthalen-1-ylsulfanylpropanoic acid has a molecular weight of 232.30 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-ylsulfanylpropanoic acid is sourced from PubChem (CID 2817409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).