methyl 5-[(1-methylsulfanylbutan-2-ylamino)methyl]furan-3-carboxylate

C12H19NO3S — CID 104586610

IUPACmethyl 5-[(1-methylsulfanylbutan-2-ylamino)methyl]furan-3-carboxylate
SMILESCCC(CSC)NCc1cc(C(=O)OC)co1
InChIInChI=1S/C12H19NO3S/c1-4-10(8-17-3)13-6-11-5-9(7-16-11)12(14)15-2/h5,7,10,13H,4,6,8H2,1-3H3
InChIKeyFLJAWCNABLVUMH-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.30
Rot. Bonds7

About methyl 5-[(1-methylsulfanylbutan-2-ylamino)methyl]furan-3-carboxylate

methyl 5-[(1-methylsulfanylbutan-2-ylamino)methyl]furan-3-carboxylate (PubChem CID 104586610) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is methyl 5-[(1-methylsulfanylbutan-2-ylamino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-methylsulfanylbutan-2-ylamino)methyl]furan-3-carboxylate
PubChem CID104586610
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Namemethyl 5-[(1-methylsulfanylbutan-2-ylamino)methyl]furan-3-carboxylate
SMILESCCC(CSC)NCc1cc(C(=O)OC)co1
InChIInChI=1S/C12H19NO3S/c1-4-10(8-17-3)13-6-11-5-9(7-16-11)12(14)15-2/h5,7,10,13H,4,6,8H2,1-3H3
InChIKeyFLJAWCNABLVUMH-UHFFFAOYSA-N
XLogP2.30
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-ethylfuran-3-carboxylate
CID 23661323
methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate
CID 104586651
methyl 5-[(6-methylheptan-2-ylamino)methyl]furan-3-carboxylate
CID 104585846
methyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate
CID 104586512
methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate
CID 114987217
methyl 5-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]furan-3-carboxylate
CID 115616209
methyl 5-(chloromethyl)furan-3-carboxylate
CID 47002840
methyl 5-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]furan-3-carboxylate
CID 104586361
methyl 5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-3-carboxylate
CID 104609167
methyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate
CID 113429184
3-(4-methoxycarbonylfuran-2-yl)propanoic acid
CID 99988483
methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate
CID 104586048

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-methylsulfanylbutan-2-ylamino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(1-methylsulfanylbutan-2-ylamino)methyl]furan-3-carboxylate (CID 104586610) is methyl 5-[(1-methylsulfanylbutan-2-ylamino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(1-methylsulfanylbutan-2-ylamino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(1-methylsulfanylbutan-2-ylamino)methyl]furan-3-carboxylate is CCC(CSC)NCc1cc(C(=O)OC)co1.
What is the InChIKey of methyl 5-[(1-methylsulfanylbutan-2-ylamino)methyl]furan-3-carboxylate?
The InChIKey is FLJAWCNABLVUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-4-10(8-17-3)13-6-11-5-9(7-16-11)12(14)15-2/h5,7,10,13H,4,6,8H2,1-3H3.
What are the key properties of methyl 5-[(1-methylsulfanylbutan-2-ylamino)methyl]furan-3-carboxylate?
methyl 5-[(1-methylsulfanylbutan-2-ylamino)methyl]furan-3-carboxylate has a molecular weight of 257.35 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-methylsulfanylbutan-2-ylamino)methyl]furan-3-carboxylate is sourced from PubChem (CID 104586610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).