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

C13H13NO3S — CID 79148353

IUPAC3-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1cc(SCc2ccoc2C(=O)O)ccc1N
InChIInChI=1S/C13H13NO3S/c1-8-6-10(2-3-11(8)14)18-7-9-4-5-17-12(9)13(15)16/h2-6H,7,14H2,1H3,(H,15,16)
InChIKeyLPBWAFSBSUOWQC-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.16
Rot. Bonds4

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

3-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 79148353) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID79148353
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name3-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1cc(SCc2ccoc2C(=O)O)ccc1N
InChIInChI=1S/C13H13NO3S/c1-8-6-10(2-3-11(8)14)18-7-9-4-5-17-12(9)13(15)16/h2-6H,7,14H2,1H3,(H,15,16)
InChIKeyLPBWAFSBSUOWQC-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-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 63581352
3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 61319252
3-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43132063
5-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-3-carboxylic acid
CID 79148453
3-[(4-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 79147949
3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43244556
3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452050
3-[(3-methylphenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 63581820
2-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 62771925
3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 61318634
3-[(4-hydroxyphenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 63580715
3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 103235408

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid (CID 79148353) is 3-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid is Cc1cc(SCc2ccoc2C(=O)O)ccc1N.
What is the InChIKey of 3-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is LPBWAFSBSUOWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-8-6-10(2-3-11(8)14)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-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid?
3-[(4-amino-3-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-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 79148353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).