5-(phenylsulfanylmethyl)furan-2-carboxylic acid

C12H10O3S — CID 4642000

IUPAC5-(phenylsulfanylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2ccccc2)o1
InChIInChI=1S/C12H10O3S/c13-12(14)11-7-6-9(15-11)8-16-10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)
InChIKeyVCYCOVZXZLKXFK-UHFFFAOYSA-N
MW234.28 g/mol
LogP3.27
Rot. Bonds4

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

5-(phenylsulfanylmethyl)furan-2-carboxylic acid (PubChem CID 4642000) has the molecular formula C12H10O3S and a molecular weight of 234.28 g/mol. Its IUPAC name is 5-(phenylsulfanylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(phenylsulfanylmethyl)furan-2-carboxylic acid
PubChem CID4642000
Molecular FormulaC12H10O3S
Molecular Weight234.28 g/mol
Exact Mass234.04
IUPAC Name5-(phenylsulfanylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2ccccc2)o1
InChIInChI=1S/C12H10O3S/c13-12(14)11-7-6-9(15-11)8-16-10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)
InChIKeyVCYCOVZXZLKXFK-UHFFFAOYSA-N
XLogP3.27
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(phenylsulfanylmethyl)furan-2-carboxylic acid?
The IUPAC name of 5-(phenylsulfanylmethyl)furan-2-carboxylic acid (CID 4642000) is 5-(phenylsulfanylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(phenylsulfanylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(phenylsulfanylmethyl)furan-2-carboxylic acid is O=C(O)c1ccc(CSc2ccccc2)o1.
What is the InChIKey of 5-(phenylsulfanylmethyl)furan-2-carboxylic acid?
The InChIKey is VCYCOVZXZLKXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S/c13-12(14)11-7-6-9(15-11)8-16-10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14).
What are the key properties of 5-(phenylsulfanylmethyl)furan-2-carboxylic acid?
5-(phenylsulfanylmethyl)furan-2-carboxylic acid has a molecular weight of 234.28 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylsulfanylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 4642000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).