5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid

C14H14O3S — CID 3621550

IUPAC5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid
SMILESCc1ccc(CSCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C14H14O3S/c1-10-2-4-11(5-3-10)8-18-9-12-6-7-13(17-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)
InChIKeyWYLCOKVKQDPXQZ-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.72
Rot. Bonds5

About 5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid

5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid (PubChem CID 3621550) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid
PubChem CID3621550
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid
SMILESCc1ccc(CSCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C14H14O3S/c1-10-2-4-11(5-3-10)8-18-9-12-6-7-13(17-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)
InChIKeyWYLCOKVKQDPXQZ-UHFFFAOYSA-N
XLogP3.72
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid (CID 3621550) is 5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid is Cc1ccc(CSCc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is WYLCOKVKQDPXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-10-2-4-11(5-3-10)8-18-9-12-6-7-13(17-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16).
What are the key properties of 5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid?
5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 3621550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).