4-(furan-2-ylmethylsulfanylmethyl)benzoic acid

C13H12O3S — CID 690681

IUPAC4-(furan-2-ylmethylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSCc2ccco2)cc1
InChIInChI=1S/C13H12O3S/c14-13(15)11-5-3-10(4-6-11)8-17-9-12-2-1-7-16-12/h1-7H,8-9H2,(H,14,15)
InChIKeyYKWFODPJEKPJPA-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.41
Rot. Bonds5

About 4-(furan-2-ylmethylsulfanylmethyl)benzoic acid

4-(furan-2-ylmethylsulfanylmethyl)benzoic acid (PubChem CID 690681) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-(furan-2-ylmethylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(furan-2-ylmethylsulfanylmethyl)benzoic acid
PubChem CID690681
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name4-(furan-2-ylmethylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSCc2ccco2)cc1
InChIInChI=1S/C13H12O3S/c14-13(15)11-5-3-10(4-6-11)8-17-9-12-2-1-7-16-12/h1-7H,8-9H2,(H,14,15)
InChIKeyYKWFODPJEKPJPA-UHFFFAOYSA-N
XLogP3.41
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-(furan-2-ylmethylsulfanylmethyl)benzoic acid (CID 690681) is 4-(furan-2-ylmethylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-(furan-2-ylmethylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-(furan-2-ylmethylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(CSCc2ccco2)cc1.
What is the InChIKey of 4-(furan-2-ylmethylsulfanylmethyl)benzoic acid?
The InChIKey is YKWFODPJEKPJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c14-13(15)11-5-3-10(4-6-11)8-17-9-12-2-1-7-16-12/h1-7H,8-9H2,(H,14,15).
What are the key properties of 4-(furan-2-ylmethylsulfanylmethyl)benzoic acid?
4-(furan-2-ylmethylsulfanylmethyl)benzoic acid has a molecular weight of 248.30 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 690681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).