2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol

C12H21NO3S — CID 113344550

IUPAC2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol
SMILESCCC(CO)(CO)NCc1ccc(CSC)o1
InChIInChI=1S/C12H21NO3S/c1-3-12(8-14,9-15)13-6-10-4-5-11(16-10)7-17-2/h4-5,13-15H,3,6-9H2,1-2H3
InChIKeyQWEWJZQKZLSTNN-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.37
Rot. Bonds8

About 2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol

2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol (PubChem CID 113344550) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol
PubChem CID113344550
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol
SMILESCCC(CO)(CO)NCc1ccc(CSC)o1
InChIInChI=1S/C12H21NO3S/c1-3-12(8-14,9-15)13-6-10-4-5-11(16-10)7-17-2/h4-5,13-15H,3,6-9H2,1-2H3
InChIKeyQWEWJZQKZLSTNN-UHFFFAOYSA-N
XLogP1.37
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Furan-2-yl)-1,3-thiazolidine
CID 593153
2-(2-Furanyl)-4-thiazolidinecarboxylic acid
CID 2827740
5-(((2-Aminoethyl)thio)methyl)-N,N-dimethyl-2-furanmethanamine
CID 162203
(Furan-2-ylmethyl)(hexyl)amine
CID 4722616
N-butyl-2-(furan-2-ylmethylamino)ethanesulfonamide
CID 44602033
N-(2-furylmethyl)-N'-(2-hydroxy-1,1-dimethylethyl)thiourea
CID 2742152
4-[(2-Furylmethyl)amino]-3-hydroxythiolane-1,1-dione
CID 650403
[(Furan-2-yl)methyl](2-methoxyethyl)amine
CID 4722632
2-(Furan-2-ylformamido)-4-(methylsulfanyl)butanoic acid
CID 2787076
(5-Methyl-furan-2-ylmethyl)-(tetrahydro-furan-2-ylmethyl)-amine
CID 3152150
4-Thiazolidinecarboxylic acid, 2-(2-furanyl)-, (4R)-
CID 5286099
N-(1-Methyl-2-phenylethyl)-5-((methylthio)methyl)-2-furanmethanamine
CID 32034

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol (CID 113344550) is 2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol is CCC(CO)(CO)NCc1ccc(CSC)o1.
What is the InChIKey of 2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol?
The InChIKey is QWEWJZQKZLSTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-3-12(8-14,9-15)13-6-10-4-5-11(16-10)7-17-2/h4-5,13-15H,3,6-9H2,1-2H3.
What are the key properties of 2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol?
2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol has a molecular weight of 259.37 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol is sourced from PubChem (CID 113344550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).