3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid

C13H13NO3S — CID 61319252

IUPAC3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1ccc(SCc2ccoc2C(=O)O)c(N)c1
InChIInChI=1S/C13H13NO3S/c1-8-2-3-11(10(14)6-8)18-7-9-4-5-17-12(9)13(15)16/h2-6H,7,14H2,1H3,(H,15,16)
InChIKeyWDCISEMIJURIBK-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.16
Rot. Bonds4

About 3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid

3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 61319252) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID61319252
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1ccc(SCc2ccoc2C(=O)O)c(N)c1
InChIInChI=1S/C13H13NO3S/c1-8-2-3-11(10(14)6-8)18-7-9-4-5-17-12(9)13(15)16/h2-6H,7,14H2,1H3,(H,15,16)
InChIKeyWDCISEMIJURIBK-UHFFFAOYSA-N
XLogP3.16
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 79148353
3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43244559
3-[(2,5-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 63581739
methyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate
CID 43305783
3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43131920
5-[(2-amino-4-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 55183806
3-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43132063
3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 61318634
2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345153
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-methylaniline
CID 43302415
2-(2-amino-4-methylphenyl)sulfanylacetohydrazide
CID 63582750
methyl 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 43305184

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid (CID 61319252) is 3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid is Cc1ccc(SCc2ccoc2C(=O)O)c(N)c1.
What is the InChIKey of 3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is WDCISEMIJURIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-8-2-3-11(10(14)6-8)18-7-9-4-5-17-12(9)13(15)16/h2-6H,7,14H2,1H3,(H,15,16).
What are the key properties of 3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid?
3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 61319252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).