tert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate

C15H25NO3S — CID 116688034

IUPACtert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate
SMILESCCCNCc1ccc(CSCC(=O)OC(C)(C)C)o1
InChIInChI=1S/C15H25NO3S/c1-5-8-16-9-12-6-7-13(18-12)10-20-11-14(17)19-15(2,3)4/h6-7,16H,5,8-11H2,1-4H3
InChIKeyLKOHDAMOPNJJRN-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.35
Rot. Bonds8

About tert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate

tert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate (PubChem CID 116688034) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is tert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate
PubChem CID116688034
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Nametert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate
SMILESCCCNCc1ccc(CSCC(=O)OC(C)(C)C)o1
InChIInChI=1S/C15H25NO3S/c1-5-8-16-9-12-6-7-13(18-12)10-20-11-14(17)19-15(2,3)4/h6-7,16H,5,8-11H2,1-4H3
InChIKeyLKOHDAMOPNJJRN-UHFFFAOYSA-N
XLogP3.35
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate
CID 116688056
tert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate
CID 116687382
N-[[5-(2-methylsulfonylethylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine
CID 113372519
tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 116687791
tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate
CID 164606764
5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]furan-2-carboxylic acid
CID 81462245
3-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]-N-propylpropanamide
CID 61060082
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]furan-2-carboxylic acid
CID 107241247
tert-butyl 2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]acetate
CID 112731385
4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 115571935
tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate
CID 116687918
tert-butyl 3-(propylamino)propanoate;ethane
CID 143325364

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate (CID 116688034) is tert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate is CCCNCc1ccc(CSCC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate?
The InChIKey is LKOHDAMOPNJJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-5-8-16-9-12-6-7-13(18-12)10-20-11-14(17)19-15(2,3)4/h6-7,16H,5,8-11H2,1-4H3.
What are the key properties of tert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate?
tert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate has a molecular weight of 299.44 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate is sourced from PubChem (CID 116688034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).