5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid

C10H15NO3S — CID 66230278

IUPAC5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid
SMILESCCC(N)CSCc1ccc(C(=O)O)o1
InChIInChI=1S/C10H15NO3S/c1-2-7(11)5-15-6-8-3-4-9(14-8)10(12)13/h3-4,7H,2,5-6,11H2,1H3,(H,12,13)
InChIKeyYYICGXPZNQEJCR-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.95
Rot. Bonds6

About 5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid

5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid (PubChem CID 66230278) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid
PubChem CID66230278
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid
SMILESCCC(N)CSCc1ccc(C(=O)O)o1
InChIInChI=1S/C10H15NO3S/c1-2-7(11)5-15-6-8-3-4-9(14-8)10(12)13/h3-4,7H,2,5-6,11H2,1H3,(H,12,13)
InChIKeyYYICGXPZNQEJCR-UHFFFAOYSA-N
XLogP1.95
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-(4-bromophenyl)furan-2-yl]methylsulfanyl]butan-2-amine
CID 66230095
5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 22680377
5-(2-aminobutylsulfanylmethyl)furan-3-carbohydrazide
CID 66231207
5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid
CID 123122682
5-(ethoxymethyl)furan-2-carboxylic acid
CID 4682007
5-(1-carboxypropylsulfonylmethyl)furan-2-carboxylic acid
CID 82180688
5-(fluoromethyl)furan-2-carboxylic acid
CID 18507676
2-(2-aminobutylsulfanylmethyl)furan-3-carbohydrazide
CID 66228175
5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 28914672
5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992418
5-pentadecylfuran-2-carboxylic acid
CID 177129672
5-(1-aminobutyl)furan-2-carboxylic acid
CID 55292890

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid?
The IUPAC name of 5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid (CID 66230278) is 5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid is CCC(N)CSCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid?
The InChIKey is YYICGXPZNQEJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-2-7(11)5-15-6-8-3-4-9(14-8)10(12)13/h3-4,7H,2,5-6,11H2,1H3,(H,12,13).
What are the key properties of 5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid?
5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid has a molecular weight of 229.30 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 66230278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).