5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid

C14H14O3S — CID 4121248

IUPAC5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid
SMILESCc1cccc(CSCc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C14H14O3S/c1-10-3-2-4-11(7-10)8-18-9-12-5-6-13(17-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)
InChIKeyQLIIEYRSWGHQBN-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.72
Rot. Bonds5

About 5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid

5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid (PubChem CID 4121248) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid
PubChem CID4121248
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid
SMILESCc1cccc(CSCc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C14H14O3S/c1-10-3-2-4-11(7-10)8-18-9-12-5-6-13(17-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)
InChIKeyQLIIEYRSWGHQBN-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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Related Compounds

5-((Benzenesulfonyl)methyl)furan-2-carboxylic acid
CID 4962124
5-(2-methylphenyl)furan-2-carboxylic Acid
CID 5177574
5-Phenylfuran-2-carboxylic acid
CID 736255
5-(3-(Trifluoromethyl)phenyl)-2-furoic acid
CID 688281
4-({[(3-Carboxy-5-methylfuran-2-yl)methyl]sulfanyl}methyl)-5-methylfuran-2-carboxylic acid
CID 677673
5-{[(4-Acetyl-2,5-dimethyl-3-furyl)methylthio]methyl}furan-2-carboxylic acid
CID 602926
2-{[(5-Carboxyfuran-2-yl)methyl]sulfanyl}butanedioic acid
CID 660371
3-Methyl-5-(phenoxymethyl)furan-2-carboxylic acid
CID 774802
5-[(Butylsulfanyl)methyl]furan-2-carboxylic acid
CID 1939399
5-(3-Formylphenyl)furan-2-carboxylic acid
CID 4189539
5-(2-Fluorophenyl)furan-2-carboxylic acid
CID 736322
5-(4-Fluorophenyl)furan-2-carboxylic acid
CID 738991

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid (CID 4121248) is 5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid is Cc1cccc(CSCc2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is QLIIEYRSWGHQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-10-3-2-4-11(7-10)8-18-9-12-5-6-13(17-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16).
What are the key properties of 5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid?
5-[(3-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-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 4121248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).