5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid

C14H14O3S — CID 43620874

IUPAC5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CSCc2ccccc2)oc1C(=O)O
InChIInChI=1S/C14H14O3S/c1-10-7-12(17-13(10)14(15)16)9-18-8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,15,16)
InChIKeyLOXPAWSQSDFTKC-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.72
Rot. Bonds5

About 5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid

5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid (PubChem CID 43620874) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
PubChem CID43620874
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CSCc2ccccc2)oc1C(=O)O
InChIInChI=1S/C14H14O3S/c1-10-7-12(17-13(10)14(15)16)9-18-8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,15,16)
InChIKeyLOXPAWSQSDFTKC-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

Analyze 5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid
CID 55112831
5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 66229668
5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 79682253
3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 43620919
5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397512
5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 113430030
3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103239828
5-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 61319261
5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 43620880
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
3-methyl-5-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]furan-2-carboxylic acid
CID 63778942
5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 113222013

Frequently Asked Questions

What is the IUPAC name of 5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid (CID 43620874) is 5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid is Cc1cc(CSCc2ccccc2)oc1C(=O)O.
What is the InChIKey of 5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid?
The InChIKey is LOXPAWSQSDFTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-10-7-12(17-13(10)14(15)16)9-18-8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,15,16).
What are the key properties of 5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid?
5-(benzylsulfanylmethyl)-3-methylfuran-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-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 43620874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).