3-naphthalen-2-ylsulfanylpropanoic acid

C13H12O2S — CID 517992

IUPAC3-naphthalen-2-ylsulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc2ccccc2c1
InChIInChI=1S/C13H12O2S/c14-13(15)7-8-16-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,14,15)
InChIKeyXMQJAJQNGNSZFY-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.41
Rot. Bonds4

About 3-naphthalen-2-ylsulfanylpropanoic acid

3-naphthalen-2-ylsulfanylpropanoic acid (PubChem CID 517992) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-naphthalen-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-naphthalen-2-ylsulfanylpropanoic acid
PubChem CID517992
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name3-naphthalen-2-ylsulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc2ccccc2c1
InChIInChI=1S/C13H12O2S/c14-13(15)7-8-16-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,14,15)
InChIKeyXMQJAJQNGNSZFY-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-2-ylsulfanylpropanoic acid?
The IUPAC name of 3-naphthalen-2-ylsulfanylpropanoic acid (CID 517992) is 3-naphthalen-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 3-naphthalen-2-ylsulfanylpropanoic acid?
The canonical SMILES for 3-naphthalen-2-ylsulfanylpropanoic acid is O=C(O)CCSc1ccc2ccccc2c1.
What is the InChIKey of 3-naphthalen-2-ylsulfanylpropanoic acid?
The InChIKey is XMQJAJQNGNSZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c14-13(15)7-8-16-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,14,15).
What are the key properties of 3-naphthalen-2-ylsulfanylpropanoic acid?
3-naphthalen-2-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-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 517992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).