5-(benzylsulfanylmethyl)furan-2-carboxylic acid

C13H12O3S — CID 740365

IUPAC5-(benzylsulfanylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CSCc2ccccc2)o1
InChIInChI=1S/C13H12O3S/c14-13(15)12-7-6-11(16-12)9-17-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,15)
InChIKeyCRBLYLGNCNZCEG-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.41
Rot. Bonds5

About 5-(benzylsulfanylmethyl)furan-2-carboxylic acid

5-(benzylsulfanylmethyl)furan-2-carboxylic acid (PubChem CID 740365) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is 5-(benzylsulfanylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(benzylsulfanylmethyl)furan-2-carboxylic acid
PubChem CID740365
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name5-(benzylsulfanylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CSCc2ccccc2)o1
InChIInChI=1S/C13H12O3S/c14-13(15)12-7-6-11(16-12)9-17-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,15)
InChIKeyCRBLYLGNCNZCEG-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 5-(benzylsulfanylmethyl)furan-2-carboxylic acid?
The IUPAC name of 5-(benzylsulfanylmethyl)furan-2-carboxylic acid (CID 740365) is 5-(benzylsulfanylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(benzylsulfanylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(benzylsulfanylmethyl)furan-2-carboxylic acid is O=C(O)c1ccc(CSCc2ccccc2)o1.
What is the InChIKey of 5-(benzylsulfanylmethyl)furan-2-carboxylic acid?
The InChIKey is CRBLYLGNCNZCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c14-13(15)12-7-6-11(16-12)9-17-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,15).
What are the key properties of 5-(benzylsulfanylmethyl)furan-2-carboxylic acid?
5-(benzylsulfanylmethyl)furan-2-carboxylic 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 5-(benzylsulfanylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 740365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).