methyl 3-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylate

C12H17NO3S — CID 103922825

IUPACmethyl 3-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylate
SMILESC=CCSCCNCc1ccoc1C(=O)OC
InChIInChI=1S/C12H17NO3S/c1-3-7-17-8-5-13-9-10-4-6-16-11(10)12(14)15-2/h3-4,6,13H,1,5,7-9H2,2H3
InChIKeyZKUHJOUUKDCPMW-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.08
Rot. Bonds8

About methyl 3-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylate

methyl 3-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylate (PubChem CID 103922825) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 3-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylate
PubChem CID103922825
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namemethyl 3-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylate
SMILESC=CCSCCNCc1ccoc1C(=O)OC
InChIInChI=1S/C12H17NO3S/c1-3-7-17-8-5-13-9-10-4-6-16-11(10)12(14)15-2/h3-4,6,13H,1,5,7-9H2,2H3
InChIKeyZKUHJOUUKDCPMW-UHFFFAOYSA-N
XLogP2.08
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 3-[[2-(dimethylamino)ethylamino]methyl]furan-2-carboxylate
CID 43424817
methyl 3-[(2-ethylsulfonylethylamino)methyl]furan-2-carboxylate
CID 103921879
4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid
CID 60782689
methyl 3-[[2-(2-methylpropoxy)ethylamino]methyl]furan-2-carboxylate
CID 115904855
methyl 3-[[2-(diethylamino)ethylamino]methyl]furan-2-carboxylate
CID 43425084
methyl 3-[[2-(cyclopenten-1-yl)ethylamino]methyl]furan-2-carboxylate
CID 103923811
methyl 3-[(cyclopentylmethylamino)methyl]furan-2-carboxylate
CID 43775570
methyl 3-[[(4-ethylphenyl)methylamino]methyl]furan-2-carboxylate
CID 103827308
methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate
CID 106395132
methyl 3-[(1,3-dihydroxypropan-2-ylamino)methyl]furan-2-carboxylate
CID 65315678
2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid
CID 106429829
methyl 3-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylate
CID 43777897

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylate (CID 103922825) is methyl 3-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylate is C=CCSCCNCc1ccoc1C(=O)OC.
What is the InChIKey of methyl 3-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylate?
The InChIKey is ZKUHJOUUKDCPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-3-7-17-8-5-13-9-10-4-6-16-11(10)12(14)15-2/h3-4,6,13H,1,5,7-9H2,2H3.
What are the key properties of methyl 3-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylate?
methyl 3-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylate has a molecular weight of 255.34 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 103922825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).