5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid

C12H17NO3S — CID 106429866

IUPAC5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid
SMILESC=CCSCCNCc1cc(C(=O)O)oc1C
InChIInChI=1S/C12H17NO3S/c1-3-5-17-6-4-13-8-10-7-11(12(14)15)16-9(10)2/h3,7,13H,1,4-6,8H2,2H3,(H,14,15)
InChIKeyKINIRDUHWBNYBL-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.30
Rot. Bonds8

About 5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid

5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid (PubChem CID 106429866) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid
PubChem CID106429866
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid
SMILESC=CCSCCNCc1cc(C(=O)O)oc1C
InChIInChI=1S/C12H17NO3S/c1-3-5-17-6-4-13-8-10-7-11(12(14)15)16-9(10)2/h3,7,13H,1,4-6,8H2,2H3,(H,14,15)
InChIKeyKINIRDUHWBNYBL-UHFFFAOYSA-N
XLogP2.30
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106429889
4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103230112
4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 107853711
2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid
CID 106429829
4-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106238468
5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid
CID 103266503
4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103263294
4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 21231587
5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103265349
N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615239
N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647860
5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid
CID 103250021

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid (CID 106429866) is 5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid is C=CCSCCNCc1cc(C(=O)O)oc1C.
What is the InChIKey of 5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid?
The InChIKey is KINIRDUHWBNYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-3-5-17-6-4-13-8-10-7-11(12(14)15)16-9(10)2/h3,7,13H,1,4-6,8H2,2H3,(H,14,15).
What are the key properties of 5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid?
5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 106429866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).