5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid

C11H17NO3S — CID 66225112

IUPAC5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CSC(C)CCN)cc1C(=O)O
InChIInChI=1S/C11H17NO3S/c1-7(3-4-12)16-6-9-5-10(11(13)14)8(2)15-9/h5,7H,3-4,6,12H2,1-2H3,(H,13,14)
InChIKeyCMZMROUXLLQNPC-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.26
Rot. Bonds6

About 5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid

5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid (PubChem CID 66225112) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
PubChem CID66225112
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CSC(C)CCN)cc1C(=O)O
InChIInChI=1S/C11H17NO3S/c1-7(3-4-12)16-6-9-5-10(11(13)14)8(2)15-9/h5,7H,3-4,6,12H2,1-2H3,(H,13,14)
InChIKeyCMZMROUXLLQNPC-UHFFFAOYSA-N
XLogP2.26
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
CID 107770104
5-(butan-2-ylsulfanylmethyl)-2-methylfuran-3-carbohydrazide
CID 63580274
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 66105718
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43618208
2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid
CID 135253629
5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 113222013
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416948
5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 79511165
2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid
CID 43477282
5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416917

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid (CID 66225112) is 5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid is Cc1oc(CSC(C)CCN)cc1C(=O)O.
What is the InChIKey of 5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid?
The InChIKey is CMZMROUXLLQNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-7(3-4-12)16-6-9-5-10(11(13)14)8(2)15-9/h5,7H,3-4,6,12H2,1-2H3,(H,13,14).
What are the key properties of 5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid?
5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid has a molecular weight of 243.33 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 66225112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).