2-[(5-ethylfuran-2-yl)methylamino]-4-methylsulfanylbutan-1-ol

C12H21NO2S — CID 115711521

IUPAC2-[(5-ethylfuran-2-yl)methylamino]-4-methylsulfanylbutan-1-ol
SMILESCCc1ccc(CNC(CO)CCSC)o1
InChIInChI=1S/C12H21NO2S/c1-3-11-4-5-12(15-11)8-13-10(9-14)6-7-16-2/h4-5,10,13-14H,3,6-9H2,1-2H3
InChIKeyLSJFZHHCAYKHQA-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.05
Rot. Bonds8

About 2-[(5-ethylfuran-2-yl)methylamino]-4-methylsulfanylbutan-1-ol

2-[(5-ethylfuran-2-yl)methylamino]-4-methylsulfanylbutan-1-ol (PubChem CID 115711521) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 2-[(5-ethylfuran-2-yl)methylamino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name2-[(5-ethylfuran-2-yl)methylamino]-4-methylsulfanylbutan-1-ol
PubChem CID115711521
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name2-[(5-ethylfuran-2-yl)methylamino]-4-methylsulfanylbutan-1-ol
SMILESCCc1ccc(CNC(CO)CCSC)o1
InChIInChI=1S/C12H21NO2S/c1-3-11-4-5-12(15-11)8-13-10(9-14)6-7-16-2/h4-5,10,13-14H,3,6-9H2,1-2H3
InChIKeyLSJFZHHCAYKHQA-UHFFFAOYSA-N
XLogP2.05
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylfuran-2-yl)methylamino]-4-methylsulfanylbutan-1-ol?
The IUPAC name of 2-[(5-ethylfuran-2-yl)methylamino]-4-methylsulfanylbutan-1-ol (CID 115711521) is 2-[(5-ethylfuran-2-yl)methylamino]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 2-[(5-ethylfuran-2-yl)methylamino]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 2-[(5-ethylfuran-2-yl)methylamino]-4-methylsulfanylbutan-1-ol is CCc1ccc(CNC(CO)CCSC)o1.
What is the InChIKey of 2-[(5-ethylfuran-2-yl)methylamino]-4-methylsulfanylbutan-1-ol?
The InChIKey is LSJFZHHCAYKHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-3-11-4-5-12(15-11)8-13-10(9-14)6-7-16-2/h4-5,10,13-14H,3,6-9H2,1-2H3.
What are the key properties of 2-[(5-ethylfuran-2-yl)methylamino]-4-methylsulfanylbutan-1-ol?
2-[(5-ethylfuran-2-yl)methylamino]-4-methylsulfanylbutan-1-ol has a molecular weight of 243.37 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylfuran-2-yl)methylamino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 115711521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).